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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Bi",
"Cd",
"Sr"
] | 3 | ABC | BiCdSr | Sr1 Cd1 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
4.78994021,
0,
0
],
[
0,
4.95016181,
0
],
[
0,
-2.47508091,
4.28696588
]
] | agm001263314 | [
[
3.2721558313076744,
2.4750809280841426,
1.4289886123767805
],
[
1.195442095101033,
-2.808414243382457e-8,
2.85797726762322
],
[
0.32234223569189074,
0,
0
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Sr", "attached"... | [
"Sr",
"Bi",
"Cd"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.663552,
0,
0
],
[
0,
1.802334,
0
],
[
0,
0,
1.802334
]
] | -7.89742 | [
0,
0,
0
] | [
[
0.00195337,
0,
0
],
[
-0.00322312,
0,
0
],
[
0.00126975,
0,
0
]
] | -0.000002 | 1.28267 | pbe | true | d2d75e63b282d92e6873c1fccbf71f9a_156_Sr1Cd1Bi1 |
[
"Bi",
"Cd",
"Tb"
] | 4 | A2BC | BiCdTb2 | Tb2 Cd1 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
4.33795276,
0,
0
],
[
2.16897638,
3.75677729,
0
],
[
2.16897638,
1.2522591,
7.64851457
]
] | agm001938996 | [
[
2.1689785706661437,
1.252260362308271,
1.9731260815917697
],
[
6.506926949333858,
3.756776027691729,
5.67538848840823
],
[
4.33795276,
2.504518195,
3.824257285
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Bi", "attached"... | [
"Tb",
"Tb",
"Bi",
"Cd"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.1971501,
0,
0
],
[
0,
1.1971501,
0
],
[
0,
0,
1.5056187
]
] | -15.674006 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00075626
],
[
0,
0,
0.00075626
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000112 | 4.304367 | pbe | true | d32ca4e085756680eb4b47023a6a1182_166_Tb2Cd1Bi1 |
[
"Bi",
"Ce",
"Ga"
] | 3 | ABC | BiCeGa | Ce1 Ga1 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
4.24758875,
0,
0
],
[
0,
4.78253212,
0
],
[
0,
-2.39126606,
4.14179431
]
] | agm001268137 | [
[
4.092953242713651,
0,
0
],
[
3.165198603340863,
-2.3912660807681085e-8,
2.7611962204726477
],
[
1.2370256539454876,
2.3912660839126607,
1.3805980895273522
]
] | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ga", "attached"... | [
"Ga",
"Bi",
"Ce"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.4496248,
0,
0
],
[
0,
2.5812845,
0
],
[
0,
0,
2.5812845
]
] | -13.987838 | [
0.038,
0.002,
1.001
] | [
[
0.0002872,
0,
0
],
[
0.00094196,
0,
0
],
[
-0.00122916,
0,
0
]
] | 1.303678 | 7.614081 | pbe | true | 22ebae526dd003c6c649d15cf04d2c54_156_Ce1Ga1Bi1 |
[
"Bi",
"Cr",
"O"
] | 64 | A11B3C2 | Bi3Cr2O11 | Bi12 Cr8 O44 | 3 | [
1,
1,
1
] | 3 | [
[
5.64043095,
0,
-0.27316808
],
[
0,
12.37969153,
0
],
[
0.03792659,
0,
14.18869851
]
] | mp-1196207 | [
[
4.736608045885919,
1.5204131770230185,
5.33809502602237
],
[
3.7619649691140795,
7.710258942023018,
8.44085136397763
],
[
0.9417494941140796,
10.859278352976983,
8.577435403977631
],
[
1.9163925708859204,
4.669432587976982,
5.47467906602237
],
[
... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached":... | [
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O... | 2019-01-12 01:25:22 | [
0.1875,
0.125,
0.6875
] | [
[
-7.44070341,
0,
0.94973261
],
[
0,
-3.7333705,
0
],
[
0.94973266,
0,
-3.34814181
]
] | -396.551726 | [
-0.04,
-0.04,
-0.04,
-0.04,
-0.044,
-0.044,
-0.044,
-0.044,
0.004,
0.004,
0.004,
0.004,
0.004,
0.004,
0.004,
0.004,
0.035,
0.035,
0.035,
0.035,
0.044,
0.044,
0.044,
0.044,
0.018,
0.018,
0.018,
0.018,
0.019,
0.019,
0.019,
0.019,
0.017,
0.017,
0.017,... | [
[
0.06475792,
-0.12476414,
0.02012235
],
[
-0.06475792,
-0.12476414,
-0.02012235
],
[
-0.06475792,
0.12476414,
-0.02012235
],
[
0.06475792,
0.12476414,
0.02012235
],
[
-0.15820591,
-0.02636237,
-0.04399095
],
[
0.15820591,
-0.02... | 3.056 | 1.415498 | pbe | true | b233c426baf70cb80319f853415c8acc_14_Cr8Bi12O44 |
[
"Bi",
"Cr",
"Se"
] | 10 | A3BC | BiCrSe3 | Cr2 Bi2 Se6 | 3 | [
1,
1,
1
] | 3 | [
[
3.88895039,
0,
0
],
[
0,
6.90855616,
-0.02225714
],
[
0,
0.07891498,
10.19495842
]
] | agm005864365 | [
[
0.9722375975,
6.405179273487795,
1.6048537029913885
],
[
2.9167127925000003,
0.582291866512205,
8.567847577008612
],
[
0.9722375975,
4.0739514899543945,
8.270510917221678
],
[
2.9167127925000003,
2.913519650045605,
1.9021903627783217
],
[
0.97223... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Bi", "attached"... | [
"Cr",
"Cr",
"Bi",
"Bi",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.3358903,
0,
0
],
[
0,
0.42074707,
-0.02028694
],
[
0,
-0.02028704,
0.287403
]
] | -51.963335 | [
3.049,
3.049,
0.052,
0.052,
-0.091,
-0.091,
-0.069,
-0.069,
-0.115,
-0.115
] | [
[
0,
-0.00474758,
0.0019196
],
[
0,
0.00474758,
-0.0019196
],
[
0,
0.00043878,
0.002331
],
[
0,
-0.00043878,
-0.002331
],
[
0,
-0.00259577,
0.00279289
],
[
0,
0.00259577,
-0.00279289
],
[
0,
0.00488755,
0.000... | 5.999291 | 0.324217 | pbe | true | 70a5db528610b919750f3d729bb7ee21_11_Cr2Bi2Se6 |
[
"Bi",
"Dy",
"Ga"
] | 11 | A7B2C2 | Bi2Dy7Ga2 | Dy7 Ga2 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
6.52824205,
-0.00347065,
-0.94208277
],
[
0.00389916,
8.03285481,
0.00323933
],
[
-1.34698825,
-0.00126823,
6.45686435
]
] | agm003324299 | [
[
-0.6720394767912292,
2.414732246134286,
3.2293283944519007
],
[
3.2667525282408714,
5.615752952839534,
-0.4684992459846783
],
[
5.857192436791229,
5.613383683865713,
2.2886925155480995
],
[
1.9184004317591288,
2.4123629771604653,
5.986520155984678
],
... | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ga", "attached"... | [
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Ga",
"Ga",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.6363636363636364,
0.18181818181818182
] | [
[
0.75991553,
0.00533515,
-0.03253405
],
[
0.00533504,
0.81120294,
-0.00493855
],
[
-0.03253405,
-0.00493866,
0.7558445
]
] | -48.271354 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00027185,
0.00284344,
0.00019638
],
[
0.00021049,
-0.00284338,
-0.00026168
],
[
0.00027185,
-0.00284344,
-0.00019638
],
[
-0.00021049,
0.00284338,
0.00026168
],
[
0,
0,
0
],
[
0.00037082,
-0.00083238,
-0.00034911
],
... | 0.000414 | 11.562162 | pbe | true | 987a08d16aaca122fa801285b0e0a0e9_65_Dy7Ga2Bi2 |
[
"Bi",
"Dy",
"Tl"
] | 14 | A4B2C | Bi2Dy4Tl | Dy8 Tl2 Bi4 | 3 | [
1,
1,
1
] | 3 | [
[
6.11201309,
0,
-0.03765677
],
[
0,
6.69251434,
0
],
[
-2.28689477,
0,
10.29178617
]
] | agm003444458 | [
[
2.720212546512327,
3.3814715073284947,
2.654922406490969
],
[
-1.8615249841267598,
5.019385755,
8.654732351120174
],
[
5.6866433041267594,
1.673128585,
1.5993970488798246
],
[
2.720212546512327,
6.657300002671505,
2.654922406490969
],
[
4.0213905... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Bi", "attached"... | [
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Tl",
"Tl",
"Bi",
"Bi",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
[
0.76140344,
0,
-0.00494859
],
[
0,
0.7504812,
0
],
[
-0.00494864,
0,
0.8025867
]
] | -62.705883 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.0010069,
-0.00018,
0.00073097
],
[
-0.00188788,
0,
-0.00387739
],
[
0.00188788,
0,
0.00387739
],
[
-0.0010069,
0.00018,
0.00073097
],
[
-0.00021519,
0,
-0.00475714
],
[
0.0010069,
-0.00018,
-0.00073097
],
[
0.00... | 0.000031 | 11.780309 | pbe | true | 6367d02e9be1f21790b61f5223ed0596_11_Dy8Tl2Bi4 |
[
"Bi",
"Dy",
"Y"
] | 3 | ABC | BiDyY | Y1 Dy1 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
3.88161897,
0,
0
],
[
0,
5.25625553,
0
],
[
0,
-2.62812777,
4.55205082
]
] | agm001262778 | [
[
2.853581152335321,
-2.961461121155716e-8,
3.0347005618401695
],
[
0.0056356061339739,
0,
0
],
[
1.0224022115307054,
2.628127789614611,
1.5173502581598304
]
] | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Y", "attached":... | [
"Y",
"Bi",
"Dy"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.9178699,
0,
0
],
[
0,
1.074298,
0
],
[
0,
0,
1.074298
]
] | -15.787757 | [
0,
0,
0
] | [
[
0.00233439,
0,
0
],
[
-0.0063002,
0,
0
],
[
0.00396581,
0,
0
]
] | 0.000021 | 3.679692 | pbe | true | 3c8ac555d6bc16fcc640e8ce62f8d55b_156_Y1Dy1Bi1 |
[
"Bi",
"Er",
"Y"
] | 10 | A5B4C | Bi5Er4Y | Y1 Er4 Bi5 | 3 | [
1,
1,
1
] | 3 | [
[
4.37468747,
0,
-0.8439917
],
[
-0.32450649,
6.05946043,
-1.68202753
],
[
0.00468805,
-0.00053211,
11.7840216
]
] | agm006089160 | [
[
0,
0,
0
],
[
1.6241262792505604,
2.4238113496434863,
8.418370813110373
],
[
3.2409137893925033,
4.844198917844113,
5.039003758612063
],
[
0.8139552406074967,
1.2147294021558865,
4.218998611387937
],
[
2.430742750749439,
3.6351169703565134,
... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Y", "attached":... | [
"Y",
"Er",
"Er",
"Er",
"Er",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.5,
0.4,
0.1
] | [
[
0.41219306,
0.00161412,
0.00815296
],
[
0.00161412,
0.42672196,
0.0083663
],
[
0.00815296,
0.0083663,
0.4528797
]
] | -52.423014 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.00013277,
-0.00019815,
-0.0006882
],
[
-0.0000543,
-0.00008104,
-0.00028148
],
[
0.0000543,
0.00008104,
0.00028148
],
[
0.00013277,
0.00019815,
0.0006882
],
[
-0.00083756,
-0.00124995,
-0.00434133
],
[
... | 0.000028 | 1.930328 | pbe | true | 7acb37da0d9493c0d795b0b4aa2ce1ea_71_Y1Er4Bi5 |
[
"Bi",
"Fe",
"La"
] | 10 | A3BC | BiFeLa3 | La6 Fe2 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
4.81233481,
-2.7784028,
0
],
[
0,
5.5568056,
0
],
[
0,
0,
11.02432558
]
] | agm003064712 | [
[
0,
0,
0
],
[
0,
0,
5.51216279
],
[
1.6041115872922174,
2.7784028277840283,
8.268244185
],
[
3.208223222707783,
-2.7784028082143632e-8,
2.756081395
],
[
0,
0,
2.756081395
],
[
0,
0,
8.268244185
],
[
1.60411158729221... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Bi", "attached"... | [
"Fe",
"Fe",
"Bi",
"Bi",
"La",
"La",
"La",
"La",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.44637957,
0,
0
],
[
0,
0.44637957,
0
],
[
0,
0,
1.7774968
]
] | -56.359384 | [
1.964,
1.961,
0.023,
0.023,
-0.119,
-0.119,
-0.139,
-0.154,
-0.154,
-0.139
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.01097921
],
[
0,
0,
-0.01097921
],
[
0,
0,
0.01097921
],
[
0,
0,
-0.0109... | 2.560845 | 11.743615 | pbe | true | a07078932c388c543eff43b85141dacc_194_La6Fe2Bi2 |
[
"Bi",
"F",
"S"
] | 6 | ABC | BiFS | Bi2 S2 F2 | 3 | [
1,
1,
1
] | 3 | [
[
3.89858883,
0,
0
],
[
0,
5.59506577,
0
],
[
0,
0,
20.12620376
]
] | agm2000136236 | [
[
0,
0,
10.800539671584955
],
[
1.949294415,
2.797532885,
9.32566428967708
],
[
1.949294415,
0,
8.793998214168626
],
[
0,
2.797532885,
11.332205545831373
],
[
0,
0,
7.499999843120397
],
[
1.949294415,
2.797532885,
12.6262037... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Bi", "attached": nu... | [
"S",
"S",
"Bi",
"Bi",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.27184212,
0,
0
],
[
0,
0.13466649,
0
],
[
0,
0,
-0.38172847
]
] | -26.950402 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00135171
],
[
0,
0,
-0.00135171
],
[
0,
0,
0.00228077
],
[
0,
0,
-0.00228077
],
[
0,
0,
0.00185294
],
[
0,
0,
-0.00185294
]
] | 0 | 0 | pbe | true | 3bd433270ae51020e8bf17853fd8c08a_59_Bi2S2F2 |
[
"Bi",
"Fe",
"Pd"
] | 12 | A9B2C | BiFe2Pd9 | Fe2 Bi1 Pd9 | 3 | [
1,
1,
1
] | 3 | [
[
3.98100463,
0,
0
],
[
0,
3.98100463,
0
],
[
0,
0,
11.91472913
]
] | agm005888079 | [
[
0,
0,
4.074880136337577
],
[
0,
0,
7.8398489936624225
],
[
0,
0,
0
],
[
1.990502315,
1.990502315,
0
],
[
1.990502315,
1.990502315,
4.059201901717284
],
[
1.990502315,
1.990502315,
7.855527228282716
],
[
1.990502315... | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Pd", "attached"... | [
"Fe",
"Fe",
"Bi",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.16666666666666666,
0.75
] | [
[
8.002335,
0,
0
],
[
0,
8.002335,
0
],
[
0,
0,
7.7637944
]
] | -69.191326 | [
3.376,
3.376,
0.02,
0.1,
0.338,
0.338,
0.219,
0.374,
0.219,
0.219,
0.374,
0.219
] | [
[
0,
0,
0.00279425
],
[
0,
0,
-0.00279425
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00354711
],
[
0,
0,
-0.00354711
],
[
0,
0,
-0.00391607
],
[
0,
0,
0
],
[
0,
0,
0.00391607
],
... | 9.13949 | 7.16622 | pbe | true | 46388e2a14317598773193dc7fa7227b_123_Fe2Bi1Pd9 |
[
"Bi",
"Hf",
"Mo"
] | 14 | A5BC | BiHf5Mo | Hf10 Bi2 Mo2 | 3 | [
1,
1,
1
] | 3 | [
[
5.93448159,
0.41881866,
0.35446382
],
[
2.27993226,
5.49503319,
0.35446382
],
[
3.4253923,
2.46606306,
10.48310096
]
] | agm003760942 | [
[
2.086491326360484,
3.405479004798718,
2.2660923968906412
],
[
4.260256232748664,
3.8946164202988296,
5.620253788490054
],
[
5.604199759752417,
2.1313259950889734,
7.507642876890641
],
[
3.2204905072094845,
5.994579977119603,
2.97523906
],
[
8.307... | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Bi", "attached"... | [
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Bi",
"Bi",
"Mo",
"Mo"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.7142857142857143,
0.14285714285714285
] | [
[
4.390621,
-0.02154014,
-0.06440793
],
[
-0.02154014,
4.405033,
-0.04636959
],
[
-0.064408,
-0.04636964,
4.578663
]
] | -124.177411 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00077791,
-0.00383352,
0.00257073
],
[
0.00006563,
-0.00187726,
0.00787109
],
[
-0.00338868,
0.00195393,
0.00257073
],
[
0.00214327,
-0.00297703,
0
],
[
0.00175946,
-0.00065781,
-0.00787109
],
[
-0.00175946,
0.00065781,
... | -0.000001 | 11.515049 | pbe | true | ff36c83ffb2cc8117ae8ba81f70e0b04_15_Hf10Bi2Mo2 |
[
"Bi",
"In",
"Pt"
] | 12 | A9B2C | BiIn2Pt9 | In2 Bi1 Pt9 | 3 | [
1,
1,
1
] | 3 | [
[
4.08274786,
0,
0
],
[
0,
4.08274786,
0
],
[
0,
0,
12.2703061
]
] | agm005843563 | [
[
0,
0,
4.166150404766649
],
[
0,
0,
8.10415569523335
],
[
0,
0,
0
],
[
2.04137393,
2.04137393,
0
],
[
2.04137393,
2.04137393,
4.120950278186079
],
[
2.04137393,
2.04137393,
8.149355821813922
],
[
2.04137393,
0,
... | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Pt", "attached"... | [
"In",
"In",
"Bi",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.16666666666666666,
0.75
] | [
[
6.860953,
0,
0
],
[
0,
6.860953,
0
],
[
0,
0,
6.8479714
]
] | -67.182318 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00191869
],
[
0,
0,
0.00191869
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00038333
],
[
0,
0,
-0.00038333
],
[
0,
0,
-0.00021097
],
[
0,
0,
0
],
[
0,
0,
0.00021097
],
... | 0 | 7.369079 | pbe | true | 9880b9dd88fe77d00ff66a75c3e5108d_123_In2Bi1Pt9 |
[
"Bi",
"Li",
"Pt"
] | 5 | A2B2C | Bi2LiPt2 | Li1 Bi2 Pt2 | 3 | [
1,
1,
1
] | 3 | [
[
5.45682879,
0,
0
],
[
0,
5.45682879,
0
],
[
2.72841439,
2.72841439,
3.98913112
]
] | agm002930115 | [
[
5.456828787500001,
2.7284143925000004,
1.99456556
],
[
2.7284143925000004,
5.456828787500001,
1.99456556
],
[
2.728414393352719,
2.728414393352719,
1.3142439003143216
],
[
5.456828786647281,
5.456828786647281,
2.6748872196856786
],
[
0,
0,
... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Pt", "attached"... | [
"Bi",
"Bi",
"Pt",
"Pt",
"Li"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
2.2519777,
0,
0
],
[
0,
2.2519777,
0
],
[
0,
0,
2.3338602
]
] | -22.668794 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00338256
],
[
0,
0,
0.00338256
],
[
0,
0,
0
]
] | -0.000006 | 2.024219 | pbe | true | 18c60df09cd4641d35ef2d31f9dc820f_139_Li1Bi2Pt2 |
[
"Bi",
"Li",
"Sr"
] | 5 | A2B2C | Bi2Li2Sr | Sr1 Li2 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
5.26424067,
0,
0
],
[
0,
5.26424067,
0
],
[
2.63212034,
2.63212034,
5.18177472
]
] | agm002929999 | [
[
0,
0,
0
],
[
5.264240672500001,
2.6321203375,
2.59088736
],
[
2.6321203375,
5.264240672500001,
2.59088736
],
[
2.6321203100655626,
2.6321203100655626,
1.4371816448178623
],
[
5.2642406999344376,
5.2642406999344376,
3.7445930751821375
]
... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Sr", "attached"... | [
"Sr",
"Bi",
"Bi",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
0.9579308,
0,
0
],
[
0,
0.9579308,
0
],
[
0,
0,
-0.68005115
]
] | -15.656832 | [
0.005,
-0.004,
-0.004,
0.006,
0.006
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.02349523
],
[
0,
0,
-0.02349523
]
] | 0.073628 | 2.342318 | pbe | true | 98a3b4139ae568b2e82a326122fd614e_139_Sr1Li2Bi2 |
[
"Bi",
"Mg",
"Nd"
] | 4 | A2BC | Bi2MgNd | Nd1 Mg1 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
4.32481798,
0,
0
],
[
0,
5.18559767,
0
],
[
0,
0,
5.18559767
]
] | agm001214349 | [
[
2.16240899,
0,
0
],
[
2.16240899,
2.592798835,
2.592798835
],
[
0,
0,
2.592798835
],
[
0,
2.592798835,
0
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nd", "attached"... | [
"Mg",
"Nd",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.15660214,
0,
0
],
[
0,
0.33628437,
0
],
[
0,
0,
0.33628437
]
] | -16.102831 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000015 | 2.386435 | pbe | true | e1590cd806ae6f72123a0c26c906ebd8_123_Nd1Mg1Bi2 |
[
"Bi",
"Mn",
"Pb"
] | 10 | A2B2C | Bi2MnPb2 | Mn2 Bi4 Pb4 | 3 | [
1,
1,
1
] | 3 | [
[
7.00997399,
0,
0
],
[
0,
7.00997399,
0
],
[
0,
0,
5.71739198
]
] | agm002997542 | [
[
1.2168988181852065,
4.721885813185207,
2.85869599
],
[
4.721885813185207,
5.7930751718147935,
2.85869599
],
[
5.7930751718147935,
2.2880881768147936,
2.85869599
],
[
2.2880881768147936,
1.2168988181852065,
2.85869599
],
[
0,
0,
0
],
[... | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Bi", "attached"... | [
"Pb",
"Pb",
"Pb",
"Pb",
"Mn",
"Mn",
"Bi",
"Bi",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
3.596614,
0,
0
],
[
0,
3.596614,
0
],
[
0,
0,
2.7431328
]
] | -44.011725 | [
0.001,
-0.001,
0,
0,
0.002,
-0.002,
0,
0,
0.001,
-0.001
] | [
[
0.00423179,
0.00423179,
0
],
[
0.00423179,
-0.00423179,
0
],
[
-0.00423179,
-0.00423179,
0
],
[
-0.00423179,
0.00423179,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00003587,
-0.00003587,
0
],
[
-0.00003587... | 0.000081 | 11.152679 | pbe | true | 5a1a97f929aee408484a5f427841a3a6_127_Mn2Bi4Pb4 |
[
"Bi",
"Nd",
"Sc"
] | 10 | A2B2C | Bi2Nd2Sc | Nd4 Sc2 Bi4 | 3 | [
1,
1,
1
] | 3 | [
[
6.41316524,
0,
0
],
[
0,
8.31384367,
0
],
[
-3.20658261,
-4.15692183,
6.2168631
]
] | agm003406042 | [
[
3.206585801666205,
2.906871135209418,
4.444691005432041
],
[
-0.0000031716662050082816,
1.250050704790582,
1.772172094567959
],
[
3.2065794483337946,
7.0637929680600084,
1.772172094567959
],
[
0.0000031816662049915505,
-2.9068711280600072,
4.444691005432... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Sc", "attached"... | [
"Nd",
"Nd",
"Nd",
"Nd",
"Sc",
"Sc",
"Bi",
"Bi",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
0.70343035,
0,
0
],
[
0,
0.77539605,
0
],
[
0,
0,
0.7429499
]
] | -53.388768 | [
0.052,
0.052,
0.052,
0.052,
0.395,
0.395,
-0.012,
-0.012,
-0.012,
-0.012
] | [
[
0,
-0.00223837,
0.00091568
],
[
0,
0.00223837,
-0.00091568
],
[
0,
-0.00223837,
-0.00091568
],
[
0,
0.00223837,
0.00091568
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00312875,
-0.00182944
],
[
0,
-0.00... | 1.730934 | 10.086405 | pbe | true | d749ee70efd61e288961f842b6425745_72_Nd4Sc2Bi4 |
[
"Bi",
"Ni",
"Tb"
] | 11 | A8B2C | Bi2NiTb8 | Tb8 Ni1 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
4.68125077,
0,
0
],
[
0,
7.32830555,
0.75330656
],
[
-2.34062539,
-2.06641975,
9.23408412
]
] | agm003530581 | [
[
-4.0590164687683505e-9,
1.8426737120900658,
7.858115754079024
],
[
2.3406230196004034,
-0.22962179999426596,
2.5608795326417044
],
[
2.3406253821289997,
3.572840037296875,
5.791447286406867
],
[
0.0000023640193988995947,
1.6243251620884689,
0.19009597737... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ni", "attached"... | [
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Ni",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.09090909090909091,
0.7272727272727273
] | [
[
-0.75513035,
0,
0
],
[
0,
-0.737489,
-0.01545715
],
[
0,
-0.01545729,
-0.75470126
]
] | -54.204363 | [
0,
0,
0.001,
0,
0.001,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00275841,
-0.00163797
],
[
0,
-0.00089005,
0.00117925
],
[
0,
-0.00182177,
-0.00020007
],
[
0,
-0.00098101,
0.00245021
],
[
0,
0.00182177,
0.00020007
],
[
0,
0.00089005,
-0.00117925
],
[
0,
-0.00275841,
... | 0.002421 | 12.152723 | pbe | true | 543ed59c8cba3d52ab4be04d10ec6ba6_12_Tb8Ni1Bi2 |
[
"Bi",
"O",
"Pb"
] | 27 | A6B2C | Bi2O6Pb | Bi6 Pb3 O18 | 3 | [
1,
1,
1
] | 3 | [
[
5.29702624,
0,
0
],
[
0,
8.77840754,
-5.0682166
],
[
0,
0,
10.13643222
]
] | agm005648884 | [
[
0,
8.77840754,
-1.6241452117763375
],
[
0,
5.795754315818438,
3.346180092376233
],
[
0,
2.982653224181562,
8.414396359400104
],
[
0,
0,
6.692360831776337
],
[
0,
2.982653224181562,
1.7220355276237669
],
[
0,
5.795754315818438,... | [{"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": "Bi", "attached": ... | [
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Pb",
"Pb",
"Pb",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] | [
[
1.0325441,
0,
0
],
[
0,
0.6550466,
-4e-8
],
[
0,
-4e-8,
0.65504664
]
] | -146.333434 | [
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,
-0.00283812
],
[
0,
0.00245788,
0.00141906
],
[
0,
-0.00245788,
0.00141906
],
[
0,
0,
0.00283812
],
[
0,
-0.00245788,
-0.00141906
],
[
0,
0.00245788,
-0.00141906
],
[
0.00082908,
0,
0
],
[
-0.... | 0 | 5.335702 | pbe | true | eb06407a47c37e14ed0a69013b645a41_164_Bi6Pb3O18 |
[
"Bi",
"Os",
"Re"
] | 9 | ABC | BiOsRe | Bi1 Os1 Re1 | 3 | [
1,
1,
1
] | 3 | [
[
6.706983975,
0,
0
],
[
-3.353491988,
5.808418505,
0
],
[
0,
0,
4.406093385
]
] | oqmd-6413263 | [
[
3.95405,
0,
2.20305
],
[
1.3764700000000003,
2.3841099999999997,
2.20305
],
[
-1.977026300626091,
3.42431,
2.20305
],
[
1.69468,
0,
0
],
[
-0.8473365757153617,
1.46763,
0
],
[
2.5061500000000003,
4.340779999999999,
0
],
... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Re", "attached"... | [
"Bi",
"Bi",
"Bi",
"Os",
"Os",
"Os",
"Re",
"Re",
"Re"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
10.59645898,
0,
0
],
[
0,
10.59645898,
0
],
[
0,
0,
10.68549965
]
] | -76.1109 | [
0,
0,
0,
-0.002,
-0.002,
-0.002,
-0.001,
-0.001,
0.001
] | [
[
-0.003173,
0,
0
],
[
0.001586,
0.002747,
0
],
[
0.001586,
-0.002747,
0
],
[
0.001982,
0,
0
],
[
-0.000991,
0.001717,
0
],
[
-0.000991,
-0.001717,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
... | -0.005736 | null | pbe | true | d4bf5dcd627add046a57729cfa5563c9_189_Re3Bi3Os3 |
[
"Bi",
"O",
"Tl"
] | 80 | A12B5C3 | Bi3O12Tl5 | Tl20 Bi12 O48 | 3 | [
1,
1,
1
] | 3 | [
[
11.86315927,
0,
0
],
[
-3.95438642,
11.18469382,
0
],
[
-3.95438642,
-5.59234691,
9.68622898
]
] | agm001817880 | [
[
6.920176242500001,
3.49521681875,
1.2107786225
],
[
6.920176243750001,
7.689477001249999,
1.2107786225
],
[
-0.9885966012499994,
4.893303546249999,
6.053893112499999
],
[
0.9885966075000003,
-0.69904336375,
3.6323358674999997
],
[
8.89736945375,
... | [{"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": "Bi", "attached": ... | [
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Bi",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",... | 2023-11-16 06:57:59 | [
0.15,
0.6,
0.25
] | [
[
0.16143349,
0,
0
],
[
0,
0.16143349,
0
],
[
0,
0,
0.16143349
]
] | -395.626681 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | -0.000008 | -0.000746 | pbe | true | 484587fc9f2d783cb197d713cad4cdee_230_Tl20Bi12O48 |
[
"Bi",
"Pd",
"S"
] | 14 | A3B2C2 | Bi2Pd3S2 | Bi4 Pd6 S4 | 3 | [
1,
1,
1
] | 3 | [
[
6.90390082,
0,
-2.44089754
],
[
-3.45195041,
5.9789535,
-2.44089754
],
[
0,
0,
7.32269263
]
] | mp-23012 | [
[
4.805333133985911,
2.98947675,
-3.529614975202264
],
[
1.912271445507044,
3.3121513040694004,
1.3521801103374198
],
[
3.45195041,
0,
5.707049855067107
],
[
-3.2656541694929557,
5.6562789459306,
1.352180109797736
],
[
-0.10071034253621325,
3.1... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "S", "attached":... | [
"S",
"S",
"S",
"S",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Bi",
"Bi",
"Bi",
"Bi"
] | 2014-02-22 12:08:16 | [
0.2857142857142857,
0.42857142857142855,
0.2857142857142857
] | [
[
-1.1347556,
0,
0
],
[
0,
-1.1347556,
0
],
[
0,
0,
-1.1347556
]
] | -68.257917 | [] | [
[
0.01527012,
0,
-0.0053988
],
[
-0.00763506,
-0.01322431,
-0.0053988
],
[
0,
0,
0.01619641
],
[
-0.00763506,
0.01322431,
-0.0053988
],
[
0.00022176,
-0.00038411,
-0.00031362
],
[
0.00022176,
0.00038411,
-0.00031362
],
[... | null | 5.689622 | pbe | true | 833229f9a6a2bbdf725e634493b099df_199_Bi4Pd6S4 |
[
"Bi",
"Pd",
"Sb"
] | 8 | A2BC | BiPdSb2 | Bi2 Sb4 Pd2 | 3 | [
1,
1,
1
] | 3 | [
[
6.47748252,
0,
0
],
[
0,
6.47748252,
0
],
[
3.23874126,
3.23874126,
6.4193994
]
] | agm002878536 | [
[
4.488548258071753,
1.61937063,
1.60484985
],
[
1.9889342619282466,
4.85811189,
1.60484985
],
[
4.85811189,
5.227675521928246,
4.81454955
],
[
8.09685315,
7.727289518071753,
4.81454955
],
[
0,
0,
0
],
[
6.47748252,
3.23874126,
... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Pd", "attached"... | [
"Sb",
"Sb",
"Sb",
"Sb",
"Bi",
"Bi",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.4839025,
0,
0
],
[
0,
1.4839025,
0
],
[
0,
0,
0.6273829
]
] | -34.727295 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00709893,
0,
0
],
[
0.00709893,
0,
0
],
[
0,
0.00709893,
0
],
[
0,
-0.00709893,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 5.353558 | pbe | true | 2f9842ab986a3fdc0761a506d55a3f96_122_Bi2Sb4Pd2 |
[
"Bi",
"Pr",
"Se"
] | 12 | A6B5C | BiPr6Se5 | Pr6 Bi1 Se5 | 3 | [
1,
1,
1
] | 3 | [
[
7.44219838,
0.17328091,
1.12617025
],
[
1.82252185,
6.27852259,
3.66070199
],
[
0.12621672,
0.06668131,
7.49101918
]
] | agm006123240 | [
[
5.693518624926278,
0.7022612467259344,
3.7359663777922814
],
[
3.029669116467779,
3.6300409429229497,
4.955708044204209
],
[
2.3914885722341075,
1.681810055652593,
1.2445385324954037
],
[
6.999448377765892,
4.836674754347406,
11.033352887504597
],
[
... | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Se", "attached"... | [
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Bi",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.5,
0.4166666666666667
] | [
[
0.62652546,
0.064689,
0.05011533
],
[
0.06468898,
0.5592848,
0.03119148
],
[
0.05011532,
0.03119148,
0.5422289
]
] | -70.151959 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00064933,
-0.00085922,
-0.0024312
],
[
-0.00021553,
0.00255708,
-0.0006968
],
[
0.00056776,
0.00051854,
0.0003602
],
[
-0.00056776,
-0.00051854,
-0.0003602
],
[
0.00021553,
-0.00255708,
0.0006968
],
[
-0.00064933,
0.00085922... | -0.000016 | 5.713998 | pbe | true | cf6243a5a91178d8774b1506eddce0bb_12_Pr6Bi1Se5 |
[
"Bi",
"Pr",
"Th"
] | 4 | A2BC | Bi2PrTh | Pr1 Th1 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
5.61715646,
0,
0
],
[
2.80857823,
4.86460019,
0
],
[
2.80857823,
1.6215334,
4.58638905
]
] | agm001096394 | [
[
5.61715646,
3.243066795,
2.293194525
],
[
2.80857823,
1.6215333975,
1.1465972625
],
[
8.42573469,
4.864600192499999,
3.4397917875
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Th", "attached"... | [
"Pr",
"Bi",
"Bi",
"Th"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.30220363,
0,
0
],
[
0,
0.30220363,
0
],
[
0,
0,
0.30220363
]
] | -22.385189 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00009 | 4.484543 | pbe | true | e4670a15ce7554346f6e24376c391640_225_Pr1Th1Bi2 |
[
"Bi",
"S",
"Sb"
] | 10 | A2B2C | BiS2Sb2 | Bi2 Sb4 S4 | 3 | [
1,
1,
1
] | 3 | [
[
9.16522369,
0,
0
],
[
0,
9.16522369,
0
],
[
0,
0,
3.5420882
]
] | agm003011736 | [
[
2.4367238361759362,
7.019335681175935,
0
],
[
7.019335681175935,
6.728499853824064,
0
],
[
6.728499853824064,
2.1458880088240635,
0
],
[
2.1458880088240635,
2.4367238361759362,
0
],
[
1.2072494967989091,
5.789861341798909,
1.7710441
],
... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Sb", "attached": ... | [
"Sb",
"Sb",
"Sb",
"Sb",
"S",
"S",
"S",
"S",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
-0.27294496,
0,
0
],
[
0,
-0.27294496,
0
],
[
0,
0,
0.9375259
]
] | -41.023923 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.01364403,
-0.01364403,
0
],
[
-0.01364403,
0.01364403,
0
],
[
0.01364403,
0.01364403,
0
],
[
0.01364403,
-0.01364403,
0
],
[
0.0053246,
0.0053246,
0
],
[
0.0053246,
-0.0053246,
0
],
[
-0.0053246,
-0.0053246,... | 0 | 1.77294 | pbe | true | 7b06737db609b1e954372d8f698d1dfe_127_Bi2Sb4S4 |
[
"Bi",
"U",
"Y"
] | 4 | A2BC | Bi2UY | Y1 U1 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
3.88439966,
0,
0
],
[
0,
5.43659948,
0
],
[
0,
0,
5.43659948
]
] | agm001242761 | [
[
1.94219983,
2.71829974,
2.71829974
],
[
1.94219983,
0,
0
],
[
0,
0,
2.71829974
],
[
0,
2.71829974,
0
]
] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}, {"mass": null, "name": "Y", "attached": n... | [
"Y",
"U",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.0917927,
0,
0
],
[
0,
1.1051875,
0
],
[
0,
0,
1.1051875
]
] | -26.389851 | [
0.252,
2.572,
-0.129,
-0.129
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.203166 | 5.947798 | pbe | true | e3b345c44cddb81a8aea4dd5281c4129_123_Y1U1Bi2 |
[
"Br",
"C",
"Sr"
] | 5 | A3BC | Br3CSr | Sr1 C1 Br3 | 3 | [
1,
1,
1
] | 3 | [
[
4.92612095,
0,
0
],
[
0,
4.92612095,
0
],
[
0,
0,
4.92612095
]
] | agm005409669 | [
[
2.463060475,
2.463060475,
2.463060475
],
[
0,
0,
0
],
[
0,
2.463060475,
0
],
[
0,
0,
2.463060475
],
[
2.463060475,
0,
0
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "C", "attached":... | [
"Sr",
"C",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
0.03401491,
0,
0
],
[
0,
0.03401491,
0
],
[
0,
0,
0.03401491
]
] | -16.340453 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000064 | 1.537331 | pbe | true | 5261b9f21f9678517c5dfe6f2ccceb6f_221_Sr1C1Br3 |
[
"Br",
"Cl",
"Pt"
] | 18 | A4B3C2 | Br4Cl3Pt2 | Pt4 Br8 Cl6 | 3 | [
1,
1,
1
] | 3 | [
[
7.84652189,
-0.73601196,
1.60956218
],
[
3.30399119,
9.37715719,
-0.8960295
],
[
-0.0042226,
-4.8450846,
8.7278525
]
] | agm005675504 | [
[
3.162877865603315,
-1.207033258711942,
4.548739250833801
],
[
2.968075164087235,
0.6761868136251319,
7.264810492993037
],
[
7.983412614396684,
5.003093888711943,
4.892645929166198
],
[
8.178215315912766,
3.1198738163748683,
2.1765746870069616
],
[
... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Pt", "attached"... | [
"Pt",
"Pt",
"Pt",
"Pt",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.4444444444444444,
0.3333333333333333,
0.2222222222222222
] | [
[
1.2988487,
-0.15780737,
-0.00524617
],
[
-0.15780737,
0.63250285,
-0.0589506
],
[
-0.00524619,
-0.05895059,
0.54676485
]
] | -50.971588 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00133859,
0.00299629,
-0.00053339
],
[
-0.00020982,
0.00185634,
-0.00275028
],
[
-0.00133859,
-0.00299629,
0.00053339
],
[
0.00020982,
-0.00185634,
0.00275028
],
[
0.00319379,
0.00149151,
0.00519376
],
[
-0.00358765,
-0.0031... | 0 | 8.193049 | pbe | true | 66d05ea6b10f39e012ba4255eb14ff51_15_Pt4Br8Cl6 |
[
"Br",
"Cl",
"S"
] | 18 | A6B2C | BrCl2S6 | S12 Br2 Cl4 | 3 | [
1,
1,
1
] | 3 | [
[
13.39144329,
-1.00233987,
-1.53052493
],
[
3.94348395,
4.2163047,
4.28865512
],
[
-2.64618003,
-1.00233996,
13.21631571
]
] | agm005726267 | [
[
4.8376491399903045,
3.575365032922719,
10.066204209815417
],
[
7.034588208136679,
0.7444121602065497,
12.455440260036537
],
[
9.851098070009696,
-1.3637401629227193,
5.908241690184583
],
[
7.654159001863322,
1.4672127097934506,
3.5190056399634626
],
... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Br", "attached": ... | [
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"Br",
"Br",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.2222222222222222,
0.6666666666666666
] | [
[
0.051124,
0.00159983,
-0.06244137
],
[
0.00159981,
1.1774235,
0.00173984
],
[
-0.06244137,
0.00173986,
0.04063297
]
] | -60.187543 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00827741,
-0.00210212,
-0.00478184
],
[
0.00407213,
0.00210212,
0.00864866
],
[
0.00827741,
0.00210212,
0.00478184
],
[
-0.00407213,
-0.00210212,
-0.00864866
],
[
-0.01094825,
-0.00076453,
0.00222949
],
[
-0.00313817,
0.000... | 0 | 2.874643 | pbe | true | 2612bfa4af6d3f629694c500565c85ce_15_S12Br2Cl4 |
[
"Br",
"Cl",
"Tl"
] | 11 | A5B5C | BrCl5Tl5 | Tl5 Br1 Cl5 | 3 | [
1,
1,
1
] | 3 | [
[
5.8494469,
1e-8,
-2.35633929
],
[
-0.80566639,
8.97876893,
-2.00000905
],
[
-0.28731043,
-0.68883346,
7.72536396
]
] | agm006058939 | [
[
0.1771562961918004,
7.07052165457718,
0.43977947943156537
],
[
0.640797841773424,
2.9070922044401946,
1.5907366546992379
],
[
2.92472345,
5e-9,
-1.178169645
],
[
4.115672238226577,
5.3828432755598055,
1.7782789653007616
],
[
4.5793137838082005,
... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Cl", "attached"... | [
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Br",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.09090909090909091,
0.45454545454545453,
0.45454545454545453
] | [
[
1.7479068,
-0.0444593,
0.02805405
],
[
-0.04445936,
2.0199888,
-0.11036688
],
[
0.02805405,
-0.11036673,
1.8062484
]
] | -32.440203 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00071744,
-0.00164912,
-0.001781
],
[
0.00033184,
0.00036193,
0.00082376
],
[
0,
0,
0
],
[
-0.00033184,
-0.00036193,
-0.00082376
],
[
0.00071744,
0.00164912,
0.001781
],
[
0,
0,
0
],
[
0.00073244,
0.00174136... | 0 | 5.097446 | pbe | true | ad8daa12bbb64cb695a8b8b7e2caf776_12_Tl5Br1Cl5 |
[
"Br",
"Cs",
"Nd"
] | 23 | A14B6C3 | Br14Cs6Nd3 | Cs6 Nd3 Br14 | 3 | [
1,
1,
1
] | 3 | [
[
7.04155401,
0,
0
],
[
0,
11.55541763,
-6.6715252
],
[
0,
-0.00000191,
13.34304872
]
] | agm005711504 | [
[
1.6985847829542298,
9.090064362592784,
-4.002390427964254
],
[
1.6985847829542298,
10.476554792013179,
3.2018974822882003
],
[
1.6985847829542298,
3.544214310948233,
0.8004910655303153
],
[
5.412928826523622,
6.28658058672707,
3.96896210438794
],
[
... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Cs", "attached"... | [
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Nd",
"Nd",
"Nd",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6086956521739131,
0.2608695652173913,
0.13043478260869565
] | [
[
0.49373624,
0,
0
],
[
0,
0.46992138,
-8e-8
],
[
0,
-1.3e-7,
0.46992156
]
] | -83.374272 | [
0.002,
0.002,
0.002,
0.001,
0.001,
0.001,
0.276,
0.252,
0.116,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0,
0,
0,
0,
0,
0
] | [
[
-0.00128375,
0.00246066,
-0.00088662
],
[
-0.00128375,
-0.0004625,
0.0025743
],
[
-0.00128375,
-0.00199816,
-0.00168768
],
[
-0.00007799,
0.00024079,
-0.00153971
],
[
-0.00007799,
0.00121303,
0.00097838
],
[
-0.00007799,
-0.00... | 1.186016 | 10.284668 | pbe | true | 7045b1f8edee6ee53ea37b079c701116_143_Cs6Nd3Br14 |
[
"Br",
"F",
"Sn"
] | 36 | A5B3C | BrF5Sn3 | Br4 F20 Sn12 | 3 | [
1,
1,
1
] | 3 | [
[
4.33111964,
0,
0.00371982
],
[
0,
12.91274237,
0
],
[
0.01102788,
0,
12.99504582
]
] | mp-23452 | [
[
2.246259303795061,
4.477349827102346,
8.54939267604449
],
[
4.2669619762049384,
10.933721012102346,
10.948755783955509
],
[
2.0958882162049384,
8.435392542897654,
4.449372963955509
],
[
0.0751855437950612,
1.9790213578976543,
2.050009856044491
],
[
... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Sn", "attached": ... | [
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"Br",
"Br",
"Br",
"Br",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn"
] | 2014-02-19 15:43:15 | [
0.1111111111111111,
0.5555555555555556,
0.3333333333333333
] | [
[
0.19935677,
0,
0.27744091
],
[
0,
0.793692,
0
],
[
0.27743018,
0,
0.67136074
]
] | -165.388375 | [] | [
[
0.00069286,
-0.02053687,
-0.00803211
],
[
-0.00069286,
-0.02053687,
0.00803211
],
[
-0.00069286,
0.02053687,
0.00803211
],
[
0.00069286,
0.02053687,
-0.00803211
],
[
-0.00300529,
0.00657581,
-0.00271504
],
[
0.00300529,
0.0065... | null | 2.316396 | pbe | true | c6dcbd0c02d19e4ea35c44c1df0c2b04_14_Sn12Br4F20 |
[
"Br",
"Ge",
"Mg"
] | 5 | A3BC | Br3GeMg | Mg1 Ge1 Br3 | 3 | [
1,
1,
1
] | 3 | [
[
5.46234483,
0,
0
],
[
0,
5.46234483,
0
],
[
0,
0,
5.46234483
]
] | agm002524081 | [
[
0,
0,
0
],
[
2.731172415,
2.731172415,
2.731172415
],
[
0,
2.731172415,
0
],
[
0,
0,
2.731172415
],
[
2.731172415,
0,
0
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Mg", "attached"... | [
"Ge",
"Mg",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
1.1918067,
0,
0
],
[
0,
1.1918067,
0
],
[
0,
0,
1.1918067
]
] | -13.002931 | [
0.005,
0.209,
0.043,
0.033,
0.033
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.991189 | 1.593945 | pbe | true | f5fb6a465903515817fcffab50123b17_221_Mg1Ge1Br3 |
[
"Br",
"I",
"K"
] | 18 | A6B2C | Br6IK2 | K4 I2 Br12 | 3 | [
1,
1,
1
] | 3 | [
[
7.32238796,
0,
0.24989117
],
[
0,
8.72829062,
0
],
[
-0.5291518,
0,
10.55831152
]
] | agm003492751 | [
[
6.631173288451611,
3.5160260387452196,
7.970932274378948
],
[
3.5586809515483893,
7.88017134874522,
8.241371760621051
],
[
3.2345552084516114,
0.8481192712547799,
2.566830929378948
],
[
0.16206287154838883,
5.212264581254779,
2.8372704156210515
],
[
... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "I", "attached": n... | [
"K",
"K",
"K",
"K",
"I",
"I",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.1111111111111111,
0.2222222222222222
] | [
[
0.609948,
0,
-0.04548582
],
[
0,
0.5702349,
0
],
[
-0.04548587,
0,
0.5392999
]
] | -40.593304 | [
0,
0,
0,
0,
0.259,
0.259,
0.014,
0.233,
0.007,
0.007,
0.233,
0.014,
0.014,
0.233,
0.007,
0.007,
0.233,
0.014
] | [
[
0.00019567,
-0.00182869,
0.00117072
],
[
-0.00019567,
-0.00182869,
-0.00117072
],
[
0.00019567,
0.00182869,
0.00117072
],
[
-0.00019567,
0.00182869,
-0.00117072
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00070866,
-0.00... | 2.067785 | 3.364455 | pbe | true | 902cb0b780b4f45ebf5d2e2ddfdfab30_14_K4I2Br12 |
[
"Br",
"In",
"Nb"
] | 8 | A6BC | Br6InNb | Nb1 In1 Br6 | 3 | [
1,
1,
1
] | 3 | [
[
7.11454739,
0.01150565,
0.01006733
],
[
3.55144655,
6.16498565,
0.01295111
],
[
3.54729184,
2.04936615,
6.51121705
]
] | agm003763092 | [
[
0,
0,
0
],
[
7.10664289,
4.112928725,
3.267117745
],
[
4.377890653770027,
3.9723307391090237,
5.050507548400995
],
[
8.585361350613862,
1.819677304699728,
5.054400801230374
],
[
5.8632178141846625,
1.687753801957505,
1.474864280201536
]... | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "In", "attached"... | [
"Nb",
"In",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.75,
0.125,
0.125
] | [
[
0.9507722,
-0.02645175,
0.01459325
],
[
-0.02645171,
0.99744767,
-0.0003705
],
[
0.0145933,
-0.00037053,
1.0915132
]
] | -29.190523 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00090525,
-0.00035956,
-0.00053825
],
[
-0.00019403,
0.00114329,
-0.00075609
],
[
0.00089497,
0.00104976,
0.00035822
],
[
0.00019403,
-0.00114329,
0.00075609
],
[
-0.00090525,
0.0003... | -0 | -0.096444 | pbe | true | f55ad6e7f29cceb16fb23c7f5968d2be_148_Nb1In1Br6 |
[
"Br",
"Na",
"Sm"
] | 30 | A9B4C2 | Br9Na4Sm2 | Na8 Sm4 Br18 | 3 | [
1,
1,
1
] | 3 | [
[
7.53008395,
-0.00101384,
0.01303831
],
[
3.76257752,
6.52652743,
0.03455635
],
[
-0.05065197,
-0.1186805,
20.01586489
]
] | agm005640195 | [
[
3.712475823766191,
2.0611053933353536,
19.683568350309248
],
[
3.744805055217871,
2.1239932567279736,
9.695839870918428
],
[
7.529533676233809,
4.345727696664647,
0.3798911996907515
],
[
3.7475384699205057,
2.1613328480468885,
3.5153515581022443
],
[... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Sm", "attached"... | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Sm",
"Sm",
"Sm",
"Sm",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6,
0.26666666666666666,
0.13333333333333333
] | [
[
0.21672022,
-0.00010828,
-0.0001089
],
[
-0.00010828,
0.21711072,
-0.00020104
],
[
-0.0001089,
-0.00020104,
0.19118507
]
] | -109.514699 | [
0,
0,
0,
0.001,
0,
0.001,
0.001,
0.001,
0.285,
0.285,
0.285,
0.285,
0.007,
0.007,
0.007,
0.007,
0.007,
0.007,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002
] | [
[
0.0000129,
0.00003023,
-0.00509847
],
[
0.0000129,
0.00003023,
-0.00509847
],
[
-0.0000129,
-0.00003023,
0.00509847
],
[
-0.00000229,
-0.00000536,
0.00090339
],
[
-0.0000129,
-0.00003023,
0.00509847
],
[
0.00000229,
0.00000536... | 2.000079 | -0.45687 | pbe | true | f566644542b517d7bb0f1aac1861e4fb_2_Na8Sm4Br18 |
[
"Br",
"P",
"Rh"
] | 4 | A2BC | BrPRh2 | P1 Rh2 Br1 | 3 | [
1,
1,
1
] | 3 | [
[
3.14401655,
0,
0
],
[
0,
2.95285428,
-0.0125983
],
[
0,
-0.42405644,
7.14890898
]
] | agm004011816 | [
[
1.572008275,
0.63219946,
1.78407767
],
[
1.572008275,
1.89659838,
5.35223301
],
[
0,
0.11637278447388402,
6.654512136927881
],
[
0,
0.7239696955261161,
4.0625521830721185
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "P", "attached":... | [
"Br",
"P",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
7.448346,
0,
0
],
[
0,
7.231378,
0.09028701
],
[
0,
0.09028722,
7.1260934
]
] | -22.204696 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00589552,
-0.0010411
],
[
0,
-0.00589552,
0.0010411
]
] | 0 | 1.719861 | pbe | true | c066a6e77dda41ead1cea15dafe8036e_10_P1Rh2Br1 |
[
"Br",
"Pb",
"Re"
] | 4 | A2BC | BrPbRe2 | Re2 Pb1 Br1 | 3 | [
1,
1,
1
] | 3 | [
[
6.48325106,
0.04289118,
0.00723043
],
[
3.5450198,
5.42837163,
-0.00723043
],
[
-4.49225871,
-3.69217893,
2.86737907
]
] | agm003997500 | [
[
2.178606879002248,
2.3151082533989817,
1.4300743200000001
],
[
4.605294749576752,
1.2712994802120985,
2.86737907
],
[
3.7073966372990554,
-0.3450747298364605,
1.43730475
],
[
5.594861564404654,
3.052466215938009,
-4.9736446279924366e-20
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Re", "attached"... | [
"Pb",
"Re",
"Re",
"Br"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
6.5435457,
0.01883826,
0.09932407
],
[
0.01883826,
6.5192947,
-0.1820517
],
[
0.09932407,
-0.1820517,
6.3525147
]
] | -26.404251 | [
0,
0,
0,
0
] | [
[
0.00481794,
0.00262859,
0
],
[
0.01218826,
0.00664972,
0
],
[
-0.01228043,
-0.00670001,
0
],
[
-0.00472576,
-0.0025783,
0
]
] | -0.00001 | 2.907297 | pbe | true | eaa7fd0f354e7421d03b7053a28fcd8e_44_Re2Pb1Br1 |
[
"Br",
"Pu",
"Rb"
] | 11 | A8B2C | Br8Pu2Rb | Rb1 Pu2 Br8 | 3 | [
1,
1,
1
] | 3 | [
[
5.6864871,
0,
0
],
[
0,
10.18036313,
0
],
[
0,
-5.09018156,
8.81645309
]
] | agm003520362 | [
[
2.84324355,
0,
0
],
[
4.359572914677435,
5.090181617568482,
2.9388176672784896
],
[
1.326914185322565,
-4.756848270248874e-8,
5.87763542272151
],
[
4.158594206939844,
-4.756848270248874e-8,
5.87763542272151
],
[
1.527892893060156,
5.090181617... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Pu", "attached"... | [
"Rb",
"Pu",
"Pu",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.7272727272727273,
0.18181818181818182,
0.09090909090909091
] | [
[
0.77465963,
0,
0
],
[
0,
0.8083006,
0
],
[
0,
0,
0.8083006
]
] | -57.858267 | [
-0.001,
4.79,
4.79,
-0.087,
-0.087,
-0.079,
-0.079,
-0.079,
-0.079,
-0.079,
-0.079
] | [
[
0,
0,
0
],
[
-0.00160829,
0,
0
],
[
0.00160829,
0,
0
],
[
0.00257258,
0,
0
],
[
-0.00257258,
0,
0
],
[
-0.00077053,
0,
0.00368585
],
[
0.00077053,
0,
-0.00368585
],
[
0.00077053,
0.00319204,
... | 8.999998 | 24.201534 | pbe | true | 55ae72f0bdcdc258beccc7528cf5bdd8_164_Rb1Pu2Br8 |
[
"Br",
"Pt",
"Ta"
] | 4 | A2BC | Br2PtTa | Ta1 Pt1 Br2 | 3 | [
1,
1,
1
] | 3 | [
[
3.25881533,
-0.0009075,
0
],
[
-1.8263575,
2.69894358,
0
],
[
0,
0,
9.47073431
]
] | agm004204633 | [
[
0,
0,
9.249376920533917
],
[
0,
0,
4.9567245444660815
],
[
0.716228915,
1.34901804,
2.3676835775
],
[
0.716228915,
1.34901804,
7.1030507325
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Pt", "attached"... | [
"Br",
"Br",
"Pt",
"Ta"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
3.2339919,
-0.16912045,
0
],
[
-0.16912045,
3.0052438,
0
],
[
0,
0,
2.82921
]
] | -19.291373 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00668866
],
[
0,
0,
0.00668866
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 | 2.816237 | pbe | true | c72b99f415e1f023ce1cb8f5a6d38e4c_65_Ta1Pt1Br2 |
[
"Br",
"Rb",
"Tm"
] | 12 | A4BC | Br4RbTm | Rb2 Tm2 Br8 | 3 | [
1,
1,
1
] | 3 | [
[
6.99757815,
0.00000725,
-0.01342318
],
[
-0.00047115,
7.74203187,
0.4259498
],
[
-3.51475889,
-2.71324639,
8.10708712
]
] | agm003747466 | [
[
5.575033338783402,
5.809353417481848,
0.3323545541538218
],
[
-2.092685228783402,
-0.7805606874818478,
8.187259185846177
],
[
1.74140963,
-1.35661957,
4.0468319699999995
],
[
-1.75761502,
2.51439274,
4.2665184599999995
],
[
0.819079830378658,
... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Rb", "attached"... | [
"Rb",
"Rb",
"Tm",
"Tm",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
0.56800884,
0.00696174,
-0.02079287
],
[
0.00696179,
0.63989705,
-0.06309217
],
[
-0.02079294,
-0.0630922,
0.5100707
]
] | -45.932531 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.0034433,
0.00040357,
0.00286028
],
[
0.0034433,
-0.00040357,
-0.00286028
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00032846,
-0.00063292,
-0.00059186
],
[
-0.00249246,
-0.00010288,
0.00285585
],
[
-0.00032846,
0.0006... | 0 | 0 | pbe | true | 09617a657feb0d8fd3d989f08941c521_2_Rb2Tm2Br8 |
[
"Br",
"Si",
"Sr"
] | 6 | A4BC | Br4SiSr | Sr1 Si1 Br4 | 3 | [
1,
1,
1
] | 3 | [
[
0,
4.53667522,
4.53667522
],
[
4.53667522,
0,
4.53667522
],
[
4.53667522,
4.53667522,
0
]
] | agm005429253 | [
[
0,
0,
0
],
[
6.805012830000001,
6.805012830000001,
6.805012830000001
],
[
3.3997198983463717,
5.673630541653629,
5.673630541653629
],
[
5.673630541653629,
5.673630541653629,
3.3997198983463717
],
[
5.673630541653629,
3.3997198983463717,
5... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Si", "attached"... | [
"Sr",
"Si",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
0.41129366,
0,
0
],
[
0,
0.41129366,
0
],
[
0,
0,
0.41129366
]
] | -13.355259 | [
0.033,
0.392,
-0.27,
-0.27,
-0.27,
-0.27
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00146686,
-0.00146686,
-0.00146686
],
[
-0.00146686,
-0.00146686,
0.00146686
],
[
-0.00146686,
0.00146686,
-0.00146686
],
[
0.00146686,
0.00146686,
0.00146686
]
] | 0.118495 | 7.599931 | pbe | true | 573970688c3a91bd4739a9241cddc1d3_216_Sr1Si1Br4 |
[
"C",
"Cl",
"Ge"
] | 5 | A3BC | CCl3Ge | Ge1 C1 Cl3 | 3 | [
1,
1,
1
] | 3 | [
[
4.98497239,
0,
0
],
[
0,
4.98497239,
0
],
[
0,
0,
4.98497239
]
] | agm002429064 | [
[
0,
0,
0
],
[
2.492486195,
2.492486195,
2.492486195
],
[
0,
2.492486195,
0
],
[
0,
0,
2.492486195
],
[
2.492486195,
0,
0
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "C", "attached":... | [
"Ge",
"C",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
0.35730347,
0,
0
],
[
0,
0.35730347,
0
],
[
0,
0,
0.35730347
]
] | -14.178183 | [
0.001,
0.866,
-0.011,
-0.024,
-0.027
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.596969 | 11.622406 | pbe | true | 2d483697fccb5f13e1b376acc96615ff_221_Ge1C1Cl3 |
[
"C",
"Co",
"La"
] | 11 | A6B3C2 | C3Co6La2 | La2 Co6 C3 | 3 | [
1,
1,
1
] | 3 | [
[
3.63490207,
0,
0
],
[
0,
6.96685058,
0
],
[
0,
-3.48342529,
6.03346958
]
] | agm003349866 | [
[
0,
3.4834253248342533,
2.0111565065551016
],
[
0,
-3.483425319812764e-8,
4.022313073444899
],
[
1.817451035,
2.696347400945421,
4.670210688146052
],
[
1.817451035,
-0.7870778890545789,
1.3632588918539479
],
[
0,
0.7662272547989846,
1.3271... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "C", "attached":... | [
"La",
"La",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"C",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.2727272727272727,
0.5454545454545454,
0.18181818181818182
] | [
[
-0.02084057,
0,
0
],
[
0,
-0.1443582,
0
],
[
0,
0,
-0.1443582
]
] | -79.552624 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00038507,
-0.00066696
],
[
0,
-0.00038507,
0.00066696
],
[
0,
-0.00119278,
-0.00206596
],
[
0,
0.00238556,
0
],
[
0,
0.00077014,
0
],
[
0,
-0.00119278,
0.0020... | -0.000066 | 5.692698 | pbe | true | 99813786db8bb6a287556dd7fe76d234_189_La2Co6C3 |
[
"C",
"Co",
"Pm"
] | 7 | A4B2C | CCo4Pm2 | Pm2 Co4 C1 | 3 | [
1,
1,
1
] | 3 | [
[
5.67564632,
-0.61172404,
0
],
[
-0.70000682,
5.66543537,
0
],
[
-2.48781975,
-2.52685567,
3.56504291
]
] | agm003441078 | [
[
-0.35033175613670997,
2.833040956209615,
1.782521455
],
[
2.83749481386329,
-0.30553874879038523,
1.782521455
],
[
3.6624103479812806,
3.7200547657566174,
0
],
[
-1.174768797486544,
-1.1930236591511083,
3.56504291
],
[
-0.0003783312573272867,
... | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "C", "attached":... | [
"Pm",
"Pm",
"Co",
"Co",
"Co",
"Co",
"C"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.5714285714285714,
0.2857142857142857
] | [
[
0.08940949,
-0.05223236,
0
],
[
-0.05223236,
0.08778301,
0
],
[
0,
0,
0.04615724
]
] | -46.60427 | [
-0.019,
-0.019,
0.089,
0.089,
0.091,
0.091,
-0.009
] | [
[
0.00039644,
-0.00039032,
0
],
[
0.00039644,
-0.00039032,
0
],
[
0.00195557,
0.00240015,
0
],
[
-0.00236942,
-0.0019927,
0
],
[
0.00047677,
-0.0004694,
-0.00313386
],
[
0.00047677,
-0.0004694,
0.00313386
],
[
-0.001... | 0.281628 | 8.591893 | pbe | true | ee4643e9279368cb3e39adb271b72908_69_Pm2Co4C1 |
[
"C",
"Co",
"Ti"
] | 12 | A4BC | CCoTi4 | Ti8 Co2 C2 | 3 | [
1,
1,
1
] | 3 | [
[
6.20380431,
-0.01326369,
0
],
[
-2.5172882,
5.67015202,
0
],
[
-1.84325805,
-2.82844417,
5.20477349
]
] | agm003738430 | [
[
-2.018597527973093,
3.547910257063194,
3.628267846447876
],
[
2.092115143901301,
0.4330637980138626,
3.6884492890716385
],
[
2.80226772655583,
2.4210578980792428,
1.0258863062213661
],
[
-1.7072723863606971,
4.923911290863265,
1.0860677488451287
],
[... | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "C", "attached":... | [
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Co",
"Co",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] | [
[
-0.13074422,
-0.08087214,
0
],
[
-0.08087214,
-0.20213771,
0
],
[
0,
0,
-0.07804096
]
] | -97.757155 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00286924,
0.00015044,
-0.00232171
],
[
-0.00309479,
-0.00197249,
0.00151587
],
[
-0.001021,
0.00268566,
-0.00232171
],
[
-0.00055481,
-0.00362775,
0.00151587
],
[
0.00286924,
0.00015044,
0.00232171
],
[
-0.00309479,
-0.00197... | -0.000051 | 11.710945 | pbe | true | 960a2e86d0f21fcdc663713e59c91edb_109_Ti8Co2C2 |
[
"C",
"Cu",
"Zr"
] | 22 | A6B4C | C4CuZr6 | Zr12 Cu2 C8 | 3 | [
1,
1,
1
] | 3 | [
[
3.37418158,
0,
0
],
[
-1.68709128,
5.59528944,
0
],
[
0,
0,
17.64804187
]
] | agm006077908 | [
[
1.68709079,
0,
0
],
[
1.68709079,
0,
8.824020935
],
[
-3.827320419385206e-8,
0.4370401128473952,
6.145375903271526
],
[
1.6870903382732043,
5.158249327152605,
11.502665966728474
],
[
1.6870903382732043,
5.158249327152605,
14.9693968382715... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "C", "attached":... | [
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Cu",
"Cu",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] | [
[
-0.13104054,
1e-8,
0
],
[
1e-8,
-0.10839204,
0
],
[
0,
0,
0.25721297
]
] | -199.305685 | [
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,
0.00029897,
-0.00047299
],
[
0,
-0.00029897,
0.00047299
],
[
0,
-0.00029897,
-0.00047299
],
[
0,
0.00029897,
0.00047299
],
[
0,
-3e-7,
-0.00201267
],
[
0,
3e-7,
... | 0 | 9.147401 | pbe | true | c1c7a006166d9539c913a52eeb7b0a6d_63_Zr12Cu2C8 |
[
"C",
"Dy",
"Ni"
] | 5 | A3BC | CDyNi3 | Dy1 Ni3 C1 | 3 | [
1,
1,
1
] | 3 | [
[
3.96727077,
0,
0
],
[
0,
3.96727077,
0
],
[
0,
0,
3.96727077
]
] | agm002202627 | [
[
0,
1.983635385,
1.983635385
],
[
1.983635385,
0,
1.983635385
],
[
1.983635385,
1.983635385,
0
],
[
1.983635385,
1.983635385,
1.983635385
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "C", "attached":... | [
"Ni",
"Ni",
"Ni",
"C",
"Dy"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
-1.7190964,
0,
0
],
[
0,
-1.7190964,
0
],
[
0,
0,
-1.7190964
]
] | -32.082699 | [
0,
0.001,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 5.097437 | pbe | true | 7a6b8c97b7c2b9bea2fe631073f3c44d_221_Dy1Ni3C1 |
[
"C",
"Er",
"S"
] | 15 | A8B6C | CEr8S6 | Er8 C1 S6 | 3 | [
1,
1,
1
] | 3 | [
[
3.93827079,
0,
0
],
[
0,
8.38191133,
-4.83929844
],
[
0,
-4e-8,
9.67859798
]
] | agm006021010 | [
[
2.9025152209934353,
8.177789398566812,
-2.0974749026052444
],
[
2.9025152209934353,
6.1094835259647065,
3.29161283849242
],
[
2.9025152209934353,
2.476549695468481,
-1.1941368358871776
],
[
1.0357555690065645,
0.2041218914331883,
6.936774442605244
],
... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "C", "attached": n... | [
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"C",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.06666666666666667,
0.5333333333333333,
0.4
] | [
[
0.06037135,
0,
0
],
[
0,
0.00464661,
2.9e-7
],
[
0,
-2.9e-7,
0.00464661
]
] | -87.712218 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00191959,
-0.00093114,
0.00091849
],
[
-0.00191959,
-0.00032987,
-0.00126564
],
[
-0.00191959,
0.00126101,
0.00034714
],
[
0.00191959,
0.00093114,
-0.00091849
],
[
0.00191959,
0.00032987,
0.00126564
],
[
0.00191959,
-0.0012... | -0.000016 | 8.239105 | pbe | true | 14d9cacc5194f4a0eaa46bcb7e2fab13_147_Er8C1S6 |
[
"C",
"Ga",
"Zr"
] | 14 | A4B2C | CGa2Zr4 | Zr8 Ga4 C2 | 3 | [
1,
1,
1
] | 3 | [
[
5.90602263,
0,
-0.22785351
],
[
0,
5.74040228,
0
],
[
-2.42954357,
0,
7.80896096
]
] | agm003444203 | [
[
2.272983434535551,
2.8734891276179386,
1.6506408731923436
],
[
-1.7251193958072857,
4.30530171,
6.791507741399838
],
[
5.201598455807285,
1.43510057,
0.789599708600163
],
[
2.272983434535551,
5.737114292382061,
1.6506408731923436
],
[
3.869909369... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Ga", "attached": ... | [
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Zr",
"Ga",
"Ga",
"Ga",
"Ga",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
[
-0.0481538,
0,
-0.01723824
],
[
0,
0.05690198,
0
],
[
-0.01723835,
0,
0.02277508
]
] | -104.270779 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00037284,
-0.00169521,
-0.00011838
],
[
0.00374456,
0,
0.00037307
],
[
-0.00374456,
0,
-0.00037307
],
[
0.00037284,
0.00169521,
-0.00011838
],
[
-0.00247065,
0,
-0.00160065
],
[
-0.00037284,
-0.00169521,
0.00011838
],
... | 0.000559 | 12.070975 | pbe | true | 1f7428adeeb5d04e82764f5f4f976fd2_11_Zr8Ga4C2 |
[
"C",
"Ga",
"Ni"
] | 5 | A3BC | CGaNi3 | Ga1 Ni3 C1 | 3 | [
1,
1,
1
] | 3 | [
[
3.77738719,
0,
0
],
[
0,
3.77738719,
0
],
[
0,
0,
3.77738719
]
] | agm002430677 | [
[
0,
1.888693595,
0
],
[
0,
0,
1.888693595
],
[
1.888693595,
0,
0
],
[
0,
0,
0
],
[
1.888693595,
1.888693595,
1.888693595
]
] | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Ga", "attached": ... | [
"Ni",
"Ni",
"Ni",
"C",
"Ga"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.5016999,
0,
0
],
[
0,
0.5016999,
0
],
[
0,
0,
0.5016999
]
] | -29.962001 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.699063 | pbe | true | 84faef147048ddadeaf322734035861c_221_Ga1Ni3C1 |
[
"C",
"Ge",
"Np"
] | 4 | A2BC | C2GeNp | Np1 Ge1 C2 | 3 | [
1,
1,
1
] | 3 | [
[
3.73779485,
0,
0
],
[
1.86889743,
3.2370253,
0
],
[
1.86889743,
1.07900843,
5.67455668
]
] | agm001984713 | [
[
3.7377948549999997,
2.158016865,
2.83727834
],
[
0,
0,
0
],
[
1.868895560027358,
1.0790073520667822,
3.8441454041017717
],
[
5.6066941499726415,
3.237026377933218,
1.8304112758982285
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "C", "attached":... | [
"Np",
"Ge",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.06933579,
0,
0
],
[
0,
0.06933579,
0
],
[
0,
0,
-0.23977862
]
] | -32.957895 | [
2.882,
0.041,
-0.064,
-0.064
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.0022707
],
[
0,
0,
-0.0022707
]
] | 2.973386 | 6.535666 | pbe | true | 643766688af238d30ec74d7e61d5d4aa_166_Np1Ge1C2 |
[
"C",
"Ge",
"Ti"
] | 18 | A6B2C | CGe2Ti6 | Ti12 Ge4 C2 | 3 | [
1,
1,
1
] | 3 | [
[
5.44997814,
0,
0
],
[
0,
5.44997814,
0
],
[
0,
0,
10.90073088
]
] | agm003500845 | [
[
1.7113267623251236,
1.7113267623251236,
3.9506931378989565
],
[
3.738651377674876,
3.738651377674876,
3.9506931378989565
],
[
1.013662307674876,
4.436315832325123,
9.401058577898956
],
[
4.436315832325123,
1.013662307674876,
9.401058577898956
],
[
... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "C", "attached":... | [
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ge",
"Ge",
"Ge",
"Ge",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.2222222222222222,
0.6666666666666666
] | [
[
-0.0733212,
0,
0
],
[
0,
-0.0733212,
0
],
[
0,
0,
0.10067579
]
] | -134.679746 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00230708,
-0.00230708,
0.00197321
],
[
0.00230708,
0.00230708,
0.00197321
],
[
0.00230708,
-0.00230708,
0.00197321
],
[
-0.00230708,
0.00230708,
0.00197321
],
[
0.00230708,
-0.00230708,
-0.00197321
],
[
-0.00230708,
0.00230... | -0.000032 | 16.078228 | pbe | true | f69850a2874f94e613817566063a55eb_136_Ti12Ge4C2 |
[
"C",
"H",
"La"
] | 6 | A4BC | CHLa4 | La4 H1 C1 | 3 | [
1,
1,
1
] | 3 | [
[
3.80110031,
0,
0
],
[
0,
6.62562538,
-0.07214459
],
[
0,
-0.11122591,
6.39012873
]
] | agm005903747 | [
[
0,
5.068261212339151,
4.101117659906607
],
[
1.900550155,
1.3902250249705248,
5.216448441123243
],
[
1.900550155,
5.124174445029475,
1.1015356988767566
],
[
0,
1.4461382576608492,
2.2168664800933935
],
[
0,
0,
0
],
[
1.900550155,
... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "C", "attached": n... | [
"La",
"La",
"La",
"La",
"H",
"C"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] | [
[
0.17772804,
0,
0
],
[
0,
0.24186945,
0.08601453
],
[
0,
0.08601439,
0.1354635
]
] | -33.168706 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00784536,
-0.00058827
],
[
0,
0.00091533,
0.00303479
],
[
0,
-0.00091533,
-0.00303479
],
[
0,
0.00784536,
0.00058827
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000352 | 5.302694 | pbe | true | c4f94fd952a8efd5afc9495b3e4de607_10_La4H1C1 |
[
"C",
"H",
"Mg"
] | 22 | A8B2C | C2H8Mg | Mg2 H16 C4 | 3 | [
1,
1,
1
] | 3 | [
[
8.45190276,
0.00000199,
3.73023455
],
[
4.90460639,
7.33686556,
0.32744017
],
[
1.93454891,
-2.70741764,
7.05693533
]
] | agm005962262 | [
[
6.268682128426764,
4.825795255996515,
2.9395543306927836
],
[
9.022375931573235,
-0.19634534599651543,
8.175055719307217
],
[
7.9545887708221095,
4.658983177408186,
6.074743893960261
],
[
2.5378154209256807,
0.9269793314949177,
1.9259978506688502
],
... | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "C", "attached": n... | [
"Mg",
"Mg",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"C",
"C",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.7272727272727273,
0.09090909090909091
] | [
[
0.4303811,
0.01605825,
0.15815832
],
[
0.01605815,
0.36005268,
-0.03638362
],
[
0.15815832,
-0.03638384,
0.14183153
]
] | -97.00688 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00844252,
0,
-0.00372609
],
[
0.00844252,
0,
0.00372609
],
[
-0.0033523,
-0.0008966,
0.00218599
],
[
0.00339642,
0.00100002,
0.00066946
],
[
-0.00124857,
-0.00269173,
-0.00106783
],
[
0.0029279,
-0.00187812,
0.0000023
... | 0 | 1.275356 | pbe | true | 1245d0be521a400062d82906df5560a1_15_Mg2H16C4 |
[
"C",
"Lu",
"Tm"
] | 4 | A2BC | CLu2Tm | Tm1 Lu2 C1 | 3 | [
1,
1,
1
] | 3 | [
[
3.45925755,
0,
0
],
[
1.72962877,
2.99580491,
0
],
[
1.72962877,
0.99860164,
9.35172913
]
] | agm001955066 | [
[
3.459257545,
1.997203275,
4.675864565
],
[
1.7296305008311557,
0.9986026373992541,
5.9784225883216235
],
[
5.188884589168843,
2.9958039126007456,
3.3733065416783763
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Lu", "attached": ... | [
"C",
"Lu",
"Lu",
"Tm"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
0.16779798,
0,
0
],
[
0,
0.16779798,
0
],
[
0,
0,
0.15005668
]
] | -23.227586 | [
0.012,
-0.11,
-0.11,
-0.327
] | [
[
0,
0,
0
],
[
0,
0,
-0.00215716
],
[
0,
0,
0.00215716
],
[
0,
0,
0
]
] | -0.769502 | 3.917656 | pbe | true | cf02aae2a8286fd25f8000d452c6fdab_166_Tm1Lu2C1 |
[
"C",
"Ni",
"Pm"
] | 9 | A4B3C2 | C2Ni4Pm3 | Pm3 Ni4 C2 | 3 | [
1,
1,
1
] | 3 | [
[
3.69726565,
0,
0
],
[
-1.84863283,
5.16670465,
0.52461488
],
[
0,
-1.30522065,
7.38471389
]
] | agm003339325 | [
[
1.8486328050184215,
0.6964998416136178,
4.958136605098558
],
[
0,
0,
0
],
[
1.498157818537368e-8,
3.164984158386382,
2.9511921649014425
],
[
1.8486346715670927,
2.010536161985497,
0.9187058954099032
],
[
-0.0000018515670929405734,
1.850947838... | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "C", "attached":... | [
"Pm",
"Pm",
"Pm",
"Ni",
"Ni",
"Ni",
"Ni",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.2222222222222222,
0.4444444444444444,
0.3333333333333333
] | [
[
-1.0255339,
0,
0
],
[
0,
-0.89746374,
-0.04678443
],
[
0,
-0.04678518,
-0.7437191
]
] | -57.467713 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00086442,
0.00125545
],
[
0,
0,
0
],
[
0,
0.00086442,
-0.00125545
],
[
0,
0.0000111,
-0.00476655
],
[
0,
-0.0000111,
0.00476655
],
[
0,
0.00100923,
-0.01212073
],
[
0,
-0.00100923,
0.01212073
],
[... | 0.000028 | 6.634961 | pbe | true | e6f0705de74002e5c40108217d031aa7_12_Pm3Ni4C2 |
[
"C",
"Np",
"Ti"
] | 3 | ABC | CNpTi | Np1 Ti1 C1 | 3 | [
1,
1,
1
] | 3 | [
[
5.72589102,
0,
0
],
[
0,
3.0993995,
0
],
[
0,
-1.54969975,
2.6841587
]
] | agm001259587 | [
[
0.4918372044984012,
0,
0
],
[
2.0757645563335907,
-1.5496997575344647e-8,
1.789439142280529
],
[
3.158289259168008,
1.549699765496998,
0.8947195577194709
]
] | [{"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Ti", "attached": ... | [
"Np",
"C",
"Ti"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.5234504,
0,
0
],
[
0,
0.20457222,
0
],
[
0,
0,
0.20457222
]
] | -30.384929 | [
3.074,
-0.042,
-0.134
] | [
[
0.00140701,
0,
0
],
[
-0.00078506,
0,
0
],
[
-0.00062195,
0,
0
]
] | 3.015372 | 4.556813 | pbe | true | cfb0836cb07740fee4caaa6590ac7ba3_156_Np1Ti1C1 |
[
"C",
"O",
"Pb"
] | 40 | A5B4C | C4O5Pb | C16 O20 Pb4 | 3 | [
1,
1,
1
] | 3 | [
[
0,
4.00976163,
0
],
[
8.64256553,
0,
-5.02522597
],
[
-8.49947381,
0,
-11.07608177
]
] | mp-1201059 | [
[
-1.4087355042040937,
3.0524248658045896,
-10.598351765320839
],
[
1.623373084204096,
1.04754405080459,
-13.55360984467916
],
[
1.5518272242040947,
0.9573367641954103,
-5.5029559746791605
],
[
-1.4802813642040942,
2.96221757919541,
-2.5476978953208405
]... | [{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pb", "attached": nu... | [
"Pb",
"Pb",
"Pb",
"Pb",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] | 2019-01-12 05:20:56 | [
0.4,
0.5,
0.1
] | [
[
5.0752613,
0,
0.09174902
],
[
0,
-0.23381236,
0
],
[
0.09174889,
0,
-2.11477471
]
] | -274.81559 | [
0.166,
0.166,
0.166,
0.166,
0.015,
0.015,
0.015,
0.015,
0.022,
0.022,
0.022,
0.022,
-0.005,
-0.005,
-0.005,
-0.005,
-0.004,
-0.004,
-0.004,
-0.004,
1.044,
1.044,
1.044,
1.044,
0.091,
0.091,
0.091,
0.091,
0.137,
0.137,
0.137,
0.137,
0.106,
0.106,
0.... | [
[
-0.01060714,
-0.11888047,
0.00894219
],
[
0.01060714,
-0.11888047,
-0.00894219
],
[
0.01060714,
0.11888047,
-0.00894219
],
[
-0.01060714,
0.11888047,
0.00894219
],
[
-0.14043893,
0.11371256,
-0.00575723
],
[
0.14043893,
0.1137... | 6.7 | 0.668776 | pbe | true | cc1a49d0c023df6b36b2c3cd125cffb3_14_Pb4C16O20 |
[
"C",
"P",
"U"
] | 10 | A5B4C | CP4U5 | U5 P4 C1 | 3 | [
1,
1,
1
] | 3 | [
[
5.48045327,
0,
0
],
[
2.74022664,
6.06468108,
1e-7
],
[
2.74022664,
-1e-7,
6.06468108
]
] | agm003660413 | [
[
8.226296471275585,
2.253984126683343,
4.961318951106326
],
[
5.48606983755901,
4.961318851106325,
3.810696953316657
],
[
5.48606435264164,
1.1033621288936744,
2.2539842266833428
],
[
2.745837718925065,
3.810696853316657,
1.1033622288936744
],
[
5... | [{"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "P", "attached": nul... | [
"U",
"U",
"U",
"U",
"U",
"P",
"P",
"P",
"P",
"C"
] | 2023-11-16 06:57:59 | [
0.1,
0.4,
0.5
] | [
[
0.29893818,
0,
0
],
[
0,
0.23005809,
-9.2e-7
],
[
0,
9.2e-7,
0.23005809
]
] | -94.550434 | [
1.638,
1.638,
1.638,
1.638,
1.77,
-0.067,
-0.067,
-0.067,
-0.067,
-0.118
] | [
[
0.00004951,
0.00328403,
0.00158986
],
[
0.00004951,
0.00158986,
-0.00328403
],
[
0.00004951,
-0.00158986,
0.00328403
],
[
0.00004951,
-0.00328403,
-0.00158986
],
[
0.00013746,
0,
0
],
[
0.00004896,
0.00110334,
-0.00012823
... | 8.917962 | 28.204025 | pbe | true | b899125d4140d5db44f0434de0752aa7_87_U5P4C1 |
[
"C",
"Pd",
"Pm"
] | 80 | A12B5C3 | C5Pd3Pm12 | Pm48 Pd12 C20 | 3 | [
1,
1,
1
] | 3 | [
[
13.82822196,
0,
0
],
[
-4.60940732,
13.0373727,
0
],
[
-4.60940732,
-6.51868635,
11.29069595
]
] | agm001256726 | [
[
8.06646281,
4.07417896875,
1.41133699375
],
[
8.066462809999999,
8.963193731250001,
1.41133699375
],
[
-1.1523518299999997,
5.703850556250001,
7.05668496875
],
[
1.1523518300000002,
-0.81483579375,
4.23401098125
],
[
10.371166469999999,
0,
... | [{"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "C", "attached":... | [
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
... | 2023-11-16 06:57:59 | [
0.25,
0.15,
0.6
] | [
[
0.0536949,
0,
0
],
[
0,
0.0536949,
0
],
[
0,
0,
0.0536949
]
] | -487.133968 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | -0.000176 | 63.847427 | pbe | true | bcc3903e1944e4dd4352efae6e9acb69_230_Pm48Pd12C20 |
[
"C",
"Pm",
"Ru"
] | 12 | A4BC | CPm4Ru | Pm8 Ru2 C2 | 3 | [
1,
1,
1
] | 3 | [
[
7.57780455,
-0.18287719,
0
],
[
-3.22729206,
6.85865525,
0
],
[
-2.17525624,
-3.33788903,
6.44851323
]
] | agm003742505 | [
[
-2.574767957059432,
4.191069001449214,
4.445378548977362
],
[
2.653320757115987,
0.49138883680831785,
4.49385673034193
],
[
3.2602423136378746,
2.766214798821536,
1.2211283824905923
],
[
-2.235535783248811,
6.055130734510479,
1.2696065638551601
],
[
... | [{"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "C", "attached":... | [
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Ru",
"Ru",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
[
0.013919,
-0.00581144,
0
],
[
-0.00581144,
0.00878869,
0
],
[
0,
0,
0.01770623
]
] | -75.609266 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00055139,
0.00138178,
0.00121638
],
[
0.00147706,
-0.00171866,
-0.00217583
],
[
0.00148677,
0.00005354,
0.00121638
],
[
-0.00216875,
0.00065727,
-0.00217583
],
[
-0.00055139,
0.00138178,
-0.00121638
],
[
0.00147706,
-0.0017... | -0.000026 | 7.944027 | pbe | true | ca9f8a6aa8dade33e8421a8b72134e32_109_Pm8Ru2C2 |
[
"C",
"Re",
"Ru"
] | 5 | A3BC | C3ReRu | Re1 Ru1 C3 | 3 | [
1,
1,
1
] | 3 | [
[
3.89721995,
0,
0
],
[
0,
3.89721995,
0
],
[
0,
0,
3.89721995
]
] | agm002427637 | [
[
1.948609975,
1.948609975,
1.948609975
],
[
0,
1.948609975,
0
],
[
0,
0,
1.948609975
],
[
1.948609975,
0,
0
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "C", "attached":... | [
"Re",
"C",
"C",
"C",
"Ru"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
0.19395173,
0,
0
],
[
0,
0.19395173,
0
],
[
0,
0,
0.19395173
]
] | -35.822267 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000095 | 10.289941 | pbe | true | 5b4d1e79eec24f031f246d49c87ed97f_221_Re1Ru1C3 |
[
"C",
"Re",
"Tm"
] | 7 | A4B2C | C2Re4Tm | Tm1 Re4 C2 | 3 | [
1,
1,
1
] | 3 | [
[
3.94983627,
0,
0
],
[
0,
3.95986815,
0
],
[
0,
-1.97993407,
6.74322708
]
] | agm003461911 | [
[
0,
0,
0
],
[
1.974918135,
1.9799340584519005,
4.384771473258068
],
[
0,
1.9799340966320478,
2.471671961853383
],
[
1.974918135,
2.1548099596304647e-8,
2.3584556067419316
],
[
0,
-1.6632047825788532e-8,
4.271555118146617
],
[
1.974... | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "C", "attached":... | [
"Tm",
"Re",
"Re",
"Re",
"Re",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
[
0.34178576,
0,
0
],
[
0,
0.33041808,
0
],
[
0,
0,
0.35257027
]
] | -71.601712 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0.00134475
],
[
0,
0,
0.00101694
],
[
0,
0,
-0.00134475
],
[
0,
0,
-0.00101694
],
[
0,
0,
-0.00308234
],
[
0,
0,
0.00308234
]
] | -0 | 2.700554 | pbe | true | 0078a871a1b16da2bd45ddc212b7f065_65_Tm1Re4C2 |
[
"C",
"S",
"Si"
] | 8 | A2BC | C2SSi | Si2 C4 S2 | 3 | [
1,
1,
1
] | 3 | [
[
4.55358246,
0,
0
],
[
0,
4.55358246,
0
],
[
2.27679123,
2.27679123,
4.51655678
]
] | agm002808309 | [
[
3.246520921214336,
1.138395615,
1.129139195
],
[
1.3070615387856641,
3.4151868450000005,
1.129139195
],
[
3.415186845,
3.5838527687856643,
3.387417585
],
[
5.691978075000001,
5.523312151214336,
3.387417585
],
[
0,
0,
0
],
[
4.5535... | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Si", "attached": nu... | [
"C",
"C",
"C",
"C",
"S",
"S",
"Si",
"Si"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
1.1170074,
0,
0
],
[
0,
1.1170074,
0
],
[
0,
0,
1.1825703
]
] | -47.011717 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.0011856,
0,
0
],
[
0.0011856,
0,
0
],
[
0,
0.0011856,
0
],
[
0,
-0.0011856,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.508177 | pbe | true | 8815b43865b2dd73b80bd13ea7ca377c_122_Si2C4S2 |
[
"C",
"Se",
"Ta"
] | 5 | A2B2C | CSe2Ta2 | Ta2 C1 Se2 | 3 | [
1,
1,
1
] | 3 | [
[
3.27938927,
-1e-8,
0.61226082
],
[
1.59491412,
2.87879794,
0.54598226
],
[
-0.25583898,
-0.17373065,
10.4590083
]
] | agm005846304 | [
[
2.5352664325618868,
0.49048636286964487,
4.597939219090457
],
[
2.083197977438113,
2.214580917130355,
7.019312160909544
],
[
0.66953757,
1.352533645,
5.502495280000001
],
[
2.834385549173357,
2.561675708871973,
2.995801780075783
],
[
1.7840788608... | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "C", "attached":... | [
"Ta",
"Ta",
"C",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
0.02844585,
0.00589483,
-0.03519884
],
[
0.00589479,
0.01858194,
-0.03157373
],
[
-0.03519884,
-0.03157398,
0.21040674
]
] | -43.904291 | [
0,
0,
0,
0,
0
] | [
[
-0.0004684,
-0.00012659,
0.00250884
],
[
0.0004684,
0.00012659,
-0.00250884
],
[
0,
0,
0
],
[
-0.00073936,
-0.0008629,
0.00396019
],
[
0.00073936,
0.0008629,
-0.00396019
]
] | 0 | 0.469641 | pbe | true | f027b959a23f955b5d6d5e66fe146f75_12_Ta2C1Se2 |
[
"C",
"Tb",
"Y"
] | 12 | ABC | CTbY | Tb4 Y4 C4 | 3 | [
1,
1,
1
] | 3 | [
[
6.19206788,
1.09714448,
0
],
[
-1.18128154,
6.11066056,
0
],
[
0,
0,
7.1832783
]
] | agm001021086 | [
[
3.741985841111388,
4.371143706085774,
0.899110544300628
],
[
0.6781597288886115,
5.891991613914227,
4.490749694300628
],
[
1.2688004988886115,
2.8366613339142264,
6.284167755699372
],
[
4.3326266111113885,
1.3158134260857737,
2.692528605699372
],
[
... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Y", "attached": n... | [
"Tb",
"Tb",
"Tb",
"Tb",
"Y",
"Y",
"Y",
"Y",
"C",
"C",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.15755472,
0.05765397,
0
],
[
0.05765411,
0.08587107,
0
],
[
0,
0,
0.08062335
]
] | -84.300211 | [
0.072,
0.072,
0.072,
0.072,
0.055,
0.055,
0.055,
0.055,
-0.011,
-0.011,
-0.011,
-0.011
] | [
[
0.00390006,
-0.00054675,
-0.00100022
],
[
-0.00390006,
0.00054675,
-0.00100022
],
[
-0.00390006,
0.00054675,
0.00100022
],
[
0.00390006,
-0.00054675,
0.00100022
],
[
-0.00282379,
0.00127538,
0.00089762
],
[
0.00282379,
-0.0012... | 0.858782 | 9.582375 | pbe | true | 00c89f9035ed2ce1db29e7e89db2b2f2_14_Tb4Y4C4 |
[
"Ca",
"Cd",
"Ge"
] | 6 | ABC | CaCdGe | Ca2 Cd2 Ge2 | 3 | [
1,
1,
1
] | 3 | [
[
3.40461674,
-0.00070076,
0.00032088
],
[
0.00052917,
8.35608424,
0.04083565
],
[
0.00022006,
0.7164266,
5.07988295
]
] | agm003054484 | [
[
1.3530237134697423,
4.420960425852971,
0.3014095990941918
],
[
1.353492814806535,
1.2814322016924162,
2.4191833337717816
],
[
3.0552023115038445,
2.5015023475131906,
4.931274820521737
],
[
3.0538787768294,
3.9170585189950553,
2.8687475060434515
],
[
... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Ca", "attached"... | [
"Ca",
"Ca",
"Ge",
"Ge",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
5.977208,
0.03211493,
0.00459515
],
[
0.03211497,
2.994307,
-0.09364331
],
[
0.0045946,
-0.09364422,
2.5817037
]
] | -17.06211 | [
0,
0,
0,
0,
0,
0
] | [
[
-0.00114494,
-0.00905971,
0.00351377
],
[
-0.00284051,
0.00870844,
-0.00230333
],
[
0.00126028,
0.01362604,
-0.01482972
],
[
0.00123953,
-0.01553764,
0.01650672
],
[
0.00226125,
0.00474732,
0.00251526
],
[
-0.00077561,
-0.0024... | 0 | 2.088014 | pbe | true | 6d5e3b1b9d26175f552aac8f2dadc9f2_10_Ca2Cd2Ge2 |
[
"Ca",
"Co",
"In"
] | 3 | ABC | CaCoIn | Ca1 In1 Co1 | 3 | [
1,
1,
1
] | 3 | [
[
5.99843041,
0.0100567,
-0.01094235
],
[
5.0336513,
3.26261841,
-0.00462087
],
[
0.96477945,
0.28017078,
3.24047906
]
] | agm004090478 | [
[
10.885201692461823,
3.22901504320283,
0.0319418506219574
],
[
4.1098242065903845,
1.2150349381504002,
2.223285135005977
],
[
8.033916980595587,
2.381471021448477,
0.9541256667768565
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ca", "attached"... | [
"Ca",
"Co",
"In"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.743123,
0.02869382,
-0.0312205
],
[
0.02869382,
2.6118364,
-0.04906143
],
[
-0.0312205,
-0.04906143,
2.6201286
]
] | -11.754807 | [
-0.047,
0.991,
-0.022
] | [
[
-0.00382576,
-0.00113721,
0.00123735
],
[
0.00049634,
0.00014754,
-0.00016053
],
[
0.00332941,
0.00098967,
-0.00107682
]
] | 0.78528 | 2.562452 | pbe | true | 7d4baec316895a64711c0673998c16d2_107_Ca1In1Co1 |
[
"Ca",
"Co",
"Si"
] | 3 | ABC | CaCoSi | Ca1 Co1 Si1 | 3 | [
1,
1,
1
] | 3 | [
[
4.28450329,
0,
0
],
[
2.14225164,
3.71048869,
0
],
[
2.14225164,
1.23682956,
3.49828229
]
] | agm003954725 | [
[
4.2845032849999996,
2.473659125,
1.749141145
],
[
6.4267549275,
3.7104886875000003,
2.6237117175
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Si", "attached"... | [
"Ca",
"Co",
"Si"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.7516812,
0,
0
],
[
0,
1.7516812,
0
],
[
0,
0,
1.7516812
]
] | -14.284206 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000031 | 2.437115 | pbe | true | 2e0181c1af3c6cdbab086532e713fdf9_216_Ca1Co1Si1 |
[
"Ca",
"Co",
"Ta"
] | 8 | A2BC | CaCo2Ta | Ca2 Ta2 Co4 | 3 | [
1,
1,
1
] | 3 | [
[
6.91448092,
0,
0
],
[
0,
6.91448092,
0
],
[
3.45724046,
3.45724046,
3.0002827
]
] | agm002811284 | [
[
3.45724046,
3.45724046,
0
],
[
3.45724046,
6.91448092,
1.50014135
],
[
5.48429653184331,
1.72862023,
0.750070675
],
[
1.4301843881566891,
5.18586069,
0.750070675
],
[
5.18586069,
4.887424848156689,
2.250212025
],
[
8.64310115,
... | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ca", "attached"... | [
"Ca",
"Ca",
"Co",
"Co",
"Co",
"Co",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
2.313403,
0,
0
],
[
0,
2.313403,
0
],
[
0,
0,
2.5125728
]
] | -51.717915 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00407656,
0,
0
],
[
0.00407656,
0,
0
],
[
0,
0.00407656,
0
],
[
0,
-0.00407656,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 4.800824 | pbe | true | f2501c78d91b950b5342ccd08ad90743_122_Ca2Ta2Co4 |
[
"Ca",
"Cr",
"P"
] | 6 | A4BC | CaCrP4 | Ca1 Cr1 P4 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.73122523,
3.73122523
],
[
3.73122523,
0,
3.73122523
],
[
3.73122523,
3.73122523,
0
]
] | agm005446274 | [
[
5.5968378450000005,
5.5968378450000005,
5.5968378450000005
],
[
0,
0,
0
],
[
2.7507605050087425,
4.7116899176790055,
4.7116899176790055
],
[
4.7116899176790055,
4.7116899176790055,
2.7507605050087425
],
[
4.7116899176790055,
2.750760505008742... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "P", "attached":... | [
"Ca",
"Cr",
"P",
"P",
"P",
"P"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] | [
[
1.4379857,
0,
0
],
[
0,
1.4379857,
0
],
[
0,
0,
1.4379857
]
] | -31.938497 | [
0.044,
3.946,
-0.025,
-0.025,
-0.025,
-0.025
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00205704,
-0.00205704,
-0.00205704
],
[
-0.00205704,
-0.00205704,
0.00205704
],
[
-0.00205704,
0.00205704,
-0.00205704
],
[
0.00205704,
0.00205704,
0.00205704
]
] | 4.487049 | 2.586935 | pbe | true | d9845b8eb90e6e9033345d083520886f_216_Ca1Cr1P4 |
[
"Ca",
"Cu",
"Mg"
] | 5 | A2B2C | Ca2CuMg2 | Ca2 Mg2 Cu1 | 3 | [
1,
1,
1
] | 3 | [
[
2.25301073,
-3.90232905,
0
],
[
2.25301073,
3.90232905,
0
],
[
0,
0,
8.42757668
]
] | agm005417140 | [
[
2.25301073,
1.300776376015527,
5.696691754144713
],
[
2.25301073,
-1.3007763760155273,
2.730884925855287
],
[
2.25301073,
1.300776376015527,
0.7177788970055368
],
[
2.25301073,
-1.3007763760155273,
7.709797782994462
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Mg", "attached"... | [
"Ca",
"Ca",
"Mg",
"Mg",
"Cu"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
-1.6647683,
0,
0
],
[
0,
-1.6647683,
0
],
[
0,
0,
1.3272201
]
] | -11.019112 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.01299416
],
[
0,
0,
0.01299416
],
[
0,
0,
-0.00115056
],
[
0,
0,
0.00115056
],
[
0,
0,
0
]
] | -0.000875 | 3.742352 | pbe | true | 3dff892da2a1fa0b4fc749ca834d6998_164_Ca2Mg2Cu1 |
[
"Ca",
"Cu",
"Rh"
] | 4 | A2BC | CaCuRh2 | Ca1 Cu1 Rh2 | 3 | [
1,
1,
1
] | 3 | [
[
4.83330756,
0.0090583,
-0.01105466
],
[
3.95435968,
2.77920556,
-0.01105466
],
[
1.06971627,
0.33941331,
4.88337618
]
] | agm004197797 | [
[
2.4643458775,
0.7819192924999999,
1.215316715
],
[
1.14817698798796,
0.3643083336849489,
4.709557302063082
],
[
4.85023103701204,
1.538943561315051,
2.604452307936918
],
[
7.3930376325,
2.3457578775,
3.645950145
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Rh", "attached"... | [
"Ca",
"Rh",
"Rh",
"Cu"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
-1.7680792,
-0.31440157,
0.26959324
],
[
-0.31440157,
-0.87694883,
0.08554
],
[
0.269594,
0.08554025,
-1.3462721
]
] | -20.934771 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0.00328749,
0.0010431,
0.00035669
],
[
-0.00328749,
-0.0010431,
-0.00035669
],
[
0,
0,
0
]
] | 0.000017 | 2.290228 | pbe | true | 9fe1d6b87d45e5c876bd04652b71be44_12_Ca1Cu1Rh2 |
[
"Ca",
"Er",
"Pm"
] | 11 | A5B4C2 | Ca2Er4Pm5 | Ca2 Pm5 Er4 | 3 | [
1,
1,
1
] | 3 | [
[
7.57686274,
-2.22631285,
-4.93290949
],
[
-4.88991193,
7.67221964,
1.98127178
],
[
-3.25477901,
2.79653512,
9.91960909
]
] | agm005668225 | [
[
-1.0271270813657134,
2.1977547353127083,
3.119911998995046
],
[
0.4592988813657136,
6.044687174687292,
3.8480593810049544
],
[
2.253898759783686,
0.6023892880696096,
-0.8640435922312767
],
[
-2.8217269597836867,
7.64005262193039,
7.832014972231276
],
... | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Er", "attached"... | [
"Ca",
"Ca",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Er",
"Er",
"Er",
"Er"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.36363636363636365,
0.45454545454545453
] | [
[
0.54366297,
-0.01097734,
-0.00055873
],
[
-0.01097615,
0.52973515,
0.00420445
],
[
-0.00055653,
0.00420336,
0.5292914
]
] | -43.944218 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00255749,
0.00109761,
-0.00030307
],
[
0.00255749,
-0.00109761,
0.00030307
],
[
-0.00132564,
-0.00294079,
-0.00248123
],
[
0.00132564,
0.00294079,
0.00248123
],
[
0,
0,
0
],
[
0.00011876,
-0.0000133,
-0.00406791
],
... | 0.00002 | 15.718624 | pbe | true | 040c7c5c4e34a86da336432b3097bd38_12_Ca2Pm5Er4 |
[
"Ca",
"Eu",
"Sm"
] | 6 | A4BC | CaEuSm4 | Ca1 Sm4 Eu1 | 3 | [
1,
1,
1
] | 3 | [
[
6.86556867,
0,
0
],
[
3.43278433,
5.94575688,
0
],
[
3.43278433,
1.98191896,
5.60571334
]
] | agm001172038 | [
[
0,
0,
0
],
[
3.4327843325000003,
1.98191896,
1.401428335
],
[
6.865572064703449,
3.96383591826185,
0.7058326882936207
],
[
6.865572064703449,
1.9867440804424472,
3.501862776645302
],
[
8.577783819274218,
4.952381837171552,
3.5018627766453... | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Eu", "attached"... | [
"Eu",
"Ca",
"Sm",
"Sm",
"Sm",
"Sm"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] | [
[
0.8042606,
0,
0
],
[
0,
0.8042606,
0
],
[
0,
0,
0.8042606
]
] | -30.05487 | [
6.897,
-0.012,
0.015,
0.015,
0.015,
0.015
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00035645
],
[
0,
-0.00033606,
0.00011882
],
[
0.00029104,
0.00016803,
0.00011882
],
[
-0.00029104,
0.00016803,
0.00011882
]
] | 7.353416 | 15.143043 | pbe | true | 49d0262aee46e1886e22a1cd165f7d88_216_Ca1Sm4Eu1 |
[
"Ca",
"F",
"La"
] | 4 | A2BC | CaF2La | Ca1 La1 F2 | 3 | [
1,
1,
1
] | 3 | [
[
2.10231616,
0,
7.77359552
],
[
-1.05115808,
1.8206592,
7.77359552
],
[
-1.05115808,
-1.8206592,
7.77359552
]
] | agm002764516 | [
[
0,
0,
0
],
[
3.092875660381651e-17,
-5.155703711454862e-17,
21.071533076715035
],
[
-4.593102945977989e-18,
1.0235930186581751e-18,
2.249253483284966
],
[
0,
0,
11.66039328
]
] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "La", "attached": ... | [
"Ca",
"F",
"F",
"La"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.524916,
0,
0
],
[
0,
1.524916,
0
],
[
0,
0,
-0.50318927
]
] | -20.528406 | [
0.017,
0.001,
0.001,
0.016
] | [
[
0,
0,
0
],
[
0,
0,
0.02046993
],
[
0,
0,
-0.02046993
],
[
0,
0,
0
]
] | 0.091419 | 4.020994 | pbe | true | 87cbfd35231d5f6a871ea8e8ab4a0cba_166_Ca1La1F2 |
[
"Ca",
"F",
"Rb"
] | 11 | A7B3C | CaF7Rb3 | Rb3 Ca1 F7 | 3 | [
1,
1,
1
] | 3 | [
[
6.69638106,
-0.32124602,
0.04221734
],
[
-0.11020775,
6.7031763,
0.04221734
],
[
3.02910075,
2.93516567,
5.37999139
]
] | agm002270438 | [
[
3.2669311925085784,
3.165620781214161,
5.078872729444179
],
[
6.710609298314805,
2.7374588644371,
2.8143376223762995
],
[
3.4845758333033325,
3.3765160703618418,
0.4661085307329906
],
[
2.94742814925292,
6.621074342844932,
2.8143376223762995
],
[
... | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Rb", "attached": ... | [
"Ca",
"Rb",
"Rb",
"Rb",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.09090909090909091,
0.6363636363636364,
0.2727272727272727
] | [
[
2.4996712,
0.89988154,
0.4448675
],
[
0.89988154,
2.442966,
0.43107176
],
[
0.44486734,
0.43107164,
1.3839304
]
] | -45.992881 | [
-0.006,
0.005,
-0.001,
0.005,
0.013,
0.427,
0.433,
0.426,
0.051,
0.436,
0.022
] | [
[
-0.02843502,
-0.02755322,
0.00038451
],
[
0.02452705,
-0.01872594,
0.00684468
],
[
0.00857477,
0.00830886,
0.00106767
],
[
-0.01794426,
0.02510459,
0.00684468
],
[
0.02948459,
0.02857025,
0.02152675
],
[
-0.00009584,
-0.008614... | 2.00005 | 0.820429 | pbe | true | 6e3abe50cf710bec44e751af0e6f8b37_8_Rb3Ca1F7 |
[
"Ca",
"Ga",
"La"
] | 3 | ABC | CaGaLa | Ca1 La1 Ga1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.65088652,
3.65088652
],
[
3.65088652,
0,
3.65088652
],
[
3.65088652,
3.65088652,
0
]
] | agm003054360 | [
[
5.4763297799999995,
5.4763297799999995,
5.4763297799999995
],
[
1.82544326,
1.82544326,
1.82544326
],
[
3.65088652,
3.65088652,
3.65088652
]
] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ga", "attached"... | [
"Ca",
"Ga",
"La"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.3462768,
0,
0
],
[
0,
0.3462768,
0
],
[
0,
0,
0.3462768
]
] | -9.299662 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 1.140597 | pbe | true | 1c5b944629690aeff79ec71edc69f0e9_216_Ca1La1Ga1 |
[
"Ca",
"Ga",
"O"
] | 9 | A5B2C2 | Ca2Ga2O5 | Ca2 Ga2 O5 | 3 | [
1,
1,
1
] | 3 | [
[
3.93840502,
0,
0
],
[
-1.96920251,
5.34473921,
-0.64539605
],
[
0,
-1.43962269,
5.58861515
]
] | agm003316690 | [
[
-0.0000019495104847630764,
3.1163685981872478,
3.3327108476919935
],
[
1.9692044595104847,
0.7887479218127528,
1.6105082523080065
],
[
2.519183819660924e-17,
0.2805879020995699,
4.644538116205083
],
[
1.9692025099999997,
3.6245286179004306,
0.29868098379... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ga", "attached": ... | [
"Ca",
"Ca",
"Ga",
"Ga",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
] | [
[
0.7726176,
0,
0
],
[
0,
0.8060303,
0.05949477
],
[
0,
0.05949435,
0.71763647
]
] | -55.403863 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00115429,
-0.00229952
],
[
0,
0.00115429,
0.00229952
],
[
0,
-0.00056226,
0.00253519
],
[
0,
0.00056226,
-0.00253519
],
[
0,
0.00073249,
-0.00238435
],
[
0,
-0.00073249,
0.00238435
],
[
0,
-0.00028464,
... | 0 | 0 | pbe | true | cc6a5bd66afd77cb6cd349ae02ced1ee_12_Ca2Ga2O5 |
[
"Ca",
"Ga",
"Rh"
] | 9 | ABC | CaGaRh | Ca3 Ga3 Rh3 | 3 | [
1,
1,
1
] | 3 | [
[
4.31838616,
0,
0
],
[
0,
6.81446473,
0
],
[
0,
-3.40723237,
5.90149957
]
] | agm002203642 | [
[
2.15919308,
-1.977901218787867,
3.425825398629643
],
[
2.15919308,
3.9558024317707257,
0
],
[
2.15919308,
1.4293311470171413,
2.4756741713703567
],
[
0,
3.407232397405657,
1.9671665036616681
],
[
2.15919308,
0,
0
],
[
0,
-3.74... | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ga", "attached"... | [
"Ca",
"Ca",
"Ca",
"Rh",
"Rh",
"Rh",
"Ga",
"Ga",
"Ga"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
3.3142684,
0,
0
],
[
0,
7.8221927,
0
],
[
0,
0,
7.8221927
]
] | -42.648118 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00077721,
-0.00134616
],
[
0,
-0.00155441,
0
],
[
0,
0.00077721,
0.00134616
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00978762,
0.01695265
],
[
0,
-0.00978762,
-0.01695265
],
... | 0 | 4.7393 | pbe | true | 0f9a06c7ad65b5aa5620058cb53db30a_189_Ca3Ga3Rh3 |
[
"Ca",
"Ge",
"Ir"
] | 5 | A2B2C | CaGe2Ir2 | Ca1 Ge2 Ir2 | 3 | [
1,
1,
1
] | 3 | [
[
4.27847665,
0,
0
],
[
0,
4.27847665,
0
],
[
2.13923833,
2.13923833,
5.17720068
]
] | agm002915171 | [
[
4.2784766525,
2.1392383275,
2.58860034
],
[
2.1392383275,
4.2784766525,
2.58860034
],
[
2.1392383048448496,
2.1392383048448496,
1.2810805504676677
],
[
4.27847667515515,
4.27847667515515,
3.8961201295323327
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ir", "attached"... | [
"Ge",
"Ge",
"Ir",
"Ir",
"Ca"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
2.1405258,
0,
0
],
[
0,
2.1405258,
0
],
[
0,
0,
2.0548997
]
] | -31.377674 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00197616
],
[
0,
0,
0.00197616
],
[
0,
0,
0
]
] | 0 | 3.160324 | pbe | true | cc65895cd8938cae4bdba3838cfc658f_139_Ca1Ge2Ir2 |
[
"Ca",
"Hf",
"Pb"
] | 5 | A3BC | CaHf3Pb | Ca1 Hf3 Pb1 | 3 | [
1,
1,
1
] | 3 | [
[
5.43368897,
0,
0
],
[
0,
5.43368897,
0
],
[
0,
0,
5.43368897
]
] | agm002440830 | [
[
0,
0,
0
],
[
2.716844485,
2.716844485,
2.716844485
],
[
0,
2.716844485,
0
],
[
0,
0,
2.716844485
],
[
2.716844485,
0,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Ca", "attached"... | [
"Pb",
"Ca",
"Hf",
"Hf",
"Hf"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
2.3583698,
0,
0
],
[
0,
2.3583698,
0
],
[
0,
0,
2.3583698
]
] | -30.006323 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 | 6.624634 | pbe | true | 778563f5146324f084b14e3e9b100d00_221_Ca1Hf3Pb1 |
[
"Ca",
"Hg",
"Y"
] | 5 | A3BC | CaHg3Y | Ca1 Y1 Hg3 | 3 | [
1,
1,
1
] | 3 | [
[
5.47454973,
0,
0
],
[
0,
5.47454973,
0
],
[
0,
0,
5.47454973
]
] | agm002443276 | [
[
2.737274865,
2.737274865,
2.737274865
],
[
0,
0,
0
],
[
0,
2.737274865,
0
],
[
0,
0,
2.737274865
],
[
2.737274865,
0,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Y", "attached":... | [
"Y",
"Ca",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
2.9743063,
0,
0
],
[
0,
2.9743063,
0
],
[
0,
0,
2.9743063
]
] | -7.975727 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 6.481985 | pbe | true | 368e98c7cd4f67d219010aaec205e58c_221_Ca1Y1Hg3 |
[
"Ca",
"In",
"S"
] | 12 | A3B2C | Ca2InS3 | Ca4 In2 S6 | 3 | [
1,
1,
1
] | 3 | [
[
5.58448877,
0,
0
],
[
0,
8.34224722,
0.05724158
],
[
0,
-4.03704316,
7.30059229
]
] | agm003432802 | [
[
2.753176083393508,
4.932078490752977,
3.6873618251024927
],
[
5.545420468393508,
3.5069314834436023,
1.2517060991553108
],
[
2.753176083393508,
0.798272576556399,
6.106127770844689
],
[
5.545420468393508,
-0.6268744307529756,
3.6704720448975072
],
[
... | [{"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": "Ca", "attached": ... | [
"Ca",
"Ca",
"Ca",
"Ca",
"In",
"In",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.16666666666666666,
0.5
] | [
[
0.5736372,
0,
0
],
[
0,
0.97894627,
0.03981005
],
[
0,
0.03981005,
1.0236902
]
] | -55.604454 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00167683,
0.00131393
],
[
0,
-0.00196694,
0.00081811
],
[
0,
0.00196694,
-0.00081811
],
[
0,
0.00167683,
-0.00131393
],
[
0,
0.00147319,
0.00251776
],
[
0,
-0.00147319,
-0.00251776
],
[
0,
-0.00051057,
... | -0.000007 | 4.483617 | pbe | true | 43a05b04ae2f50c0a53e57407cb4a3a9_63_Ca4In2S6 |
[
"Ca",
"Ir",
"Pa"
] | 6 | A4BC | CaIr4Pa | Ca1 Pa1 Ir4 | 3 | [
1,
1,
1
] | 3 | [
[
5.35759873,
0,
0
],
[
2.67879937,
4.63981661,
0
],
[
2.67879937,
1.54660554,
4.37446105
]
] | agm001171798 | [
[
2.6787993675,
1.5466055374999998,
1.0936152625
],
[
0,
0,
0
],
[
5.3576014125548825,
3.0932095271499818,
0.5540501201982114
],
[
5.357601412554882,
1.5534333072787707,
2.731622535113579
],
[
6.691086737153822,
3.863097639574548,
2.7316225... | [{"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ir", "attached"... | [
"Ca",
"Pa",
"Ir",
"Ir",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
[
3.0448396,
0,
0
],
[
0,
3.0448396,
0
],
[
0,
0,
3.0448396
]
] | -50.824366 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00153684
],
[
0,
0.00144895,
-0.00051228
],
[
-0.00125482,
-0.00072447,
-0.00051228
],
[
0.00125482,
-0.00072447,
-0.00051228
]
] | 0.00012 | 4.83722 | pbe | true | 7d99ba58b0c8de41fd6ea6a2155a22f0_216_Ca1Pa1Ir4 |
[
"Ca",
"Ir",
"Pm"
] | 7 | A3B2C2 | Ca3Ir2Pm2 | Ca3 Pm2 Ir2 | 3 | [
1,
1,
1
] | 3 | [
[
3.99078843,
-0.00088077,
-0.89538676
],
[
-2.50806608,
5.8912919,
-1.84186818
],
[
-0.14059936,
-0.21430518,
8.72160865
]
] | agm005555308 | [
[
1.995394215,
-0.000440385,
-0.44769338
],
[
-1.3672635278800531,
4.783273666221658,
3.247159034716642
],
[
2.7093865178800534,
0.8928322837783426,
2.7371946752833582
],
[
1.2782069950672372,
2.6625282498923917,
5.701887391691098
],
[
0.0639159949... | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pm", "attached"... | [
"Ca",
"Ca",
"Ca",
"Pm",
"Pm",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.42857142857142855,
0.2857142857142857,
0.2857142857142857
] | [
[
1.5454177,
0.05380601,
-0.07109531
],
[
0.05380597,
1.3442618,
0.14129075
],
[
-0.07109528,
0.1412906,
1.2973241
]
] | -36.330055 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.00021909,
0.00130943,
-0.00202184
],
[
0.00021909,
-0.00130943,
0.00202184
],
[
0.00034118,
0.00402261,
-0.00051286
],
[
-0.00034118,
-0.00402261,
0.00051286
],
[
0.00008431,
0.00163118,
-0.00072445
],
... | -0.000008 | 2.537667 | pbe | true | d2b2a145fe1ed7613f05191fb8414dc4_12_Ca3Pm2Ir2 |
[
"Ca",
"Ir",
"Tm"
] | 4 | A2BC | CaIrTm2 | Ca1 Tm2 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
3.45478032,
0,
0
],
[
0,
3.45478032,
0
],
[
0,
0,
9.34985726
]
] | agm001143388 | [
[
1.72739016,
1.72739016,
4.67492863
],
[
1.72739016,
1.72739016,
0
],
[
0,
0,
7.755332883375318
],
[
0,
0,
1.5945243766246824
]
] | [{"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ir", "attached"... | [
"Ca",
"Ir",
"Tm",
"Tm"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.0611187,
0,
0
],
[
0,
1.0611187,
0
],
[
0,
0,
1.0423726
]
] | -21.64347 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.0024589
],
[
0,
0,
-0.0024589
]
] | -0.000002 | 3.142996 | pbe | true | 9eadd36091e413190e08d47b56f9e083_123_Ca1Tm2Ir1 |
[
"Ca",
"Ir",
"V"
] | 12 | ABC | CaIrV | Ca4 V4 Ir4 | 3 | [
1,
1,
1
] | 3 | [
[
7.22735438,
0,
-0.00002027
],
[
0,
4.18143896,
0
],
[
-6.9739575,
0,
8.1981221
]
] | agm002053060 | [
[
-1.470180762872111,
0,
7.62508585824299
],
[
1.7235776428721106,
0,
0.5730159717570111
],
[
2.016797987127889,
2.09071948,
3.526024808242989
],
[
-1.7634011071278894,
2.09071948,
4.672077021757012
],
[
0.6215001823103805,
0,
5.32686614584... | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "V", "attached":... | [
"Ca",
"Ca",
"Ca",
"Ca",
"Ir",
"Ir",
"Ir",
"Ir",
"V",
"V",
"V",
"V"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.5919147,
0,
0.07608725
],
[
0,
2.797901,
0
],
[
0.07608518,
0,
2.5422711
]
] | -82.648074 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00178192,
0,
-0.00189469
],
[
0.00178192,
0,
0.00189469
],
[
-0.00178192,
0,
-0.00189469
],
[
0.00178192,
0,
0.00189469
],
[
0.00007399,
0,
-0.00011715
],
[
-0.00007399,
0,
0.00011715
],
[
0.00007399,
0,
... | 0.000018 | 8.717863 | pbe | true | 910cf61288c4d0ea3bc4c9a034a29076_12_Ca4V4Ir4 |
[
"Ca",
"La",
"Pr"
] | 11 | A6B4C | CaLa4Pr6 | Ca1 La4 Pr6 | 3 | [
1,
1,
1
] | 3 | [
[
7.70450391,
-2.93172535,
-5.59735328
],
[
-5.30360939,
8.22758803,
1.86098908
],
[
-1.88982843,
2.93172526,
9.33371826
]
] | agm006051455 | [
[
0,
0,
0
],
[
2.4636440505793518,
5.198517386392919,
4.859954512486447
],
[
0.14062182977426366,
3.029070521208372,
2.0824373608397395
],
[
1.2347318585983187,
7.104952040920797,
2.1698791666228887
],
[
4.887638351048064,
-1.8090894185220876,
... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Ca", "attached"... | [
"Ca",
"La",
"La",
"La",
"La",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr"
] | 2023-11-16 06:57:59 | [
0.09090909090909091,
0.36363636363636365,
0.5454545454545454
] | [
[
0.5061429,
0.01440571,
0.01445139
],
[
0.01440571,
0.49308124,
-0.02241868
],
[
0.01445139,
-0.02241868,
0.49293923
]
] | -47.339224 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0.00048,
-0.00074464,
0.00067672
],
[
0.00081498,
0.00074464,
0.00015541
],
[
-0.00028028,
0.0004348,
-0.00098753
],
[
-0.0010147,
-0.0004348,
0.00015541
],
[
0.00026106,
-0.00040499,
-0.0029806
],
[
0... | 0.000082 | 17.267435 | pbe | true | e3995a2385381183042f41cbdc606494_121_Ca1La4Pr6 |
[
"Ca",
"La",
"Th"
] | 6 | ABC | CaLaTh | Ca2 La2 Th2 | 3 | [
1,
1,
1
] | 3 | [
[
3.67198531,
0,
0
],
[
0,
3.67198531,
0
],
[
0.000001,
0,
16.25585134
]
] | agm005653220 | [
[
9.093238999999999e-7,
1.835992655,
14.781834138309025
],
[
1.8359927456761,
0,
1.4740172016909738
],
[
1.8359933814034701,
0,
11.80830682118015
],
[
2.7359653e-7,
1.835992655,
4.44754451881985
],
[
3.67198588297411,
1.835992655,
9.3141819... | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Ca", "attached"... | [
"Ca",
"Ca",
"La",
"La",
"Th",
"Th"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.6565339,
0,
4e-8
],
[
0,
0.6565339,
0
],
[
4e-8,
0,
0.68262625
]
] | -28.543274 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00193581
],
[
0,
0,
-0.00193581
],
[
0,
0,
0.00655893
],
[
0,
0,
-0.00655893
],
[
0,
0,
0.00571382
],
[
0,
0,
-0.00571382
]
] | -0.000013 | 8.991657 | pbe | true | db213910a1c6e7f55ce8a632c09aa757_129_Ca2La2Th2 |
[
"Ca",
"Li",
"Na"
] | 6 | A4BC | CaLi4Na | Na1 Li4 Ca1 | 3 | [
1,
1,
1
] | 3 | [
[
6.09641312,
0,
0
],
[
3.04820656,
5.27964863,
0
],
[
3.04820656,
1.75988288,
4.97770047
]
] | agm001178153 | [
[
0,
0,
0
],
[
3.04820656,
1.7598828775,
1.2444251175
],
[
6.096416198688626,
3.5197640114687005,
0.6263170710035526
],
[
6.096416198688626,
1.763752069247578,
3.109692980357661
],
[
7.617167152560135,
4.397769985073762,
3.109692980357661
... | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ca", "attached"... | [
"Na",
"Ca",
"Li",
"Li",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
[
0.50044644,
0,
0
],
[
0,
0.50044644,
0
],
[
0,
0,
0.50044644
]
] | -10.759233 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00281229
],
[
0,
0.00265145,
-0.00093743
],
[
-0.00229622,
-0.00132573,
-0.00093743
],
[
0.00229622,
-0.00132573,
-0.00093743
]
] | 0.000096 | 4.566287 | pbe | true | 78c3d0f44a3a06e296af426dc4ffceda_216_Na1Li4Ca1 |
[
"Ca",
"Li",
"Ta"
] | 8 | A2BC | CaLi2Ta | Li4 Ca2 Ta2 | 3 | [
1,
1,
1
] | 3 | [
[
7.65324856,
0,
0
],
[
0,
7.65324856,
0
],
[
3.82662428,
3.82662428,
3.00623261
]
] | agm002846699 | [
[
3.82662428,
3.82662428,
0
],
[
3.82662428,
7.65324856,
1.503116305
],
[
5.840719907377044,
1.91331214,
0.7515581525
],
[
1.812528652622957,
5.73993642,
0.7515581525
],
[
5.739936419999999,
5.639152932622957,
2.2546744575
],
[
9.56... | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ca", "attached"... | [
"Ca",
"Ca",
"Li",
"Li",
"Li",
"Li",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.8288413,
0,
0
],
[
0,
1.8288413,
0
],
[
0,
0,
1.1975956
]
] | -27.309385 | [
0.1,
0.099,
0.037,
0.033,
0.036,
0.032,
1.177,
1.168
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00080697,
0,
0
],
[
-0.00080697,
0,
0
],
[
0,
-0.00080697,
0
],
[
0,
0.00080697,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.19911 | 9.53072 | pbe | true | 75ba8f04f517f1cafd33d345ab8f3113_122_Li4Ca2Ta2 |
[
"Ca",
"Mn",
"Sr"
] | 4 | A2BC | CaMnSr2 | Sr2 Ca1 Mn1 | 3 | [
1,
1,
1
] | 3 | [
[
3.9990032,
0,
0
],
[
0,
3.98313095,
0.02444903
],
[
0,
3.94253969,
9.676065
]
] | agm004070813 | [
[
0,
3.9455397313566394,
9.163601903333591
],
[
0,
3.959835278643361,
5.362720111666408
],
[
1.9995016,
1.98141766,
2.4251285074999998
],
[
1.9995016,
5.94425298,
7.2753855225
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Sr", "attached"... | [
"Sr",
"Sr",
"Ca",
"Mn"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
0.70111054,
0,
0
],
[
0,
0.64810073,
0.00536138
],
[
0,
0.00536115,
0.7337016
]
] | -13.269606 | [
-0.066,
-0.066,
-0.006,
3.902
] | [
[
0,
-0.00328555,
-0.00100946
],
[
0,
0.00328555,
0.00100946
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.552486 | 4.898861 | pbe | true | 6cc2e4e0745f6fb30d65c0eb4329b882_47_Sr2Ca1Mn1 |
[
"Ca",
"Na",
"Pd"
] | 18 | A5B2C2 | Ca5Na2Pd2 | Na4 Ca10 Pd4 | 3 | [
1,
1,
1
] | 3 | [
[
7.45526739,
0,
2.70621664
],
[
0,
7.89627199,
0
],
[
0.46008863,
0,
10.35476182
]
] | agm005564802 | [
[
1.9546521782537911,
0,
6.237448989946699
],
[
5.68228587325379,
3.948135995,
7.5905573099467
],
[
5.960703841746209,
0,
6.8235294700533
],
[
2.2330701467462095,
3.948135995,
5.4704211500533
],
[
0,
0,
0
],
[
3.727633695,
3.948... | [{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pd", "attached"... | [
"Na",
"Na",
"Na",
"Na",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Ca",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.5555555555555556,
0.2222222222222222,
0.2222222222222222
] | [
[
1.816613,
0,
0.0383232
],
[
0,
1.8866324,
0
],
[
0.0383232,
0,
1.7249489
]
] | -52.176022 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.0026939,
0,
0.00742135
],
[
-0.0026939,
0,
0.00742135
],
[
0.0026939,
0,
-0.00742135
],
[
0.0026939,
0,
-0.00742135
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00457379,
0.0026696,
0.00906525
],
[
-0.00230... | -0.000005 | 10.707354 | pbe | true | 6e0307f4305705cf90c8282e05f22d39_64_Na4Ca10Pd4 |
[
"Ca",
"Nd",
"Tb"
] | 15 | A8B6C | CaNd8Tb6 | Ca1 Tb6 Nd8 | 3 | [
1,
1,
1
] | 3 | [
[
7.79293502,
-0.31331117,
2.90961293
],
[
1.91253267,
7.56109906,
2.90961397
],
[
-0.41955409,
-0.3133114,
8.307808
]
] | agm006030978 | [
[
0,
0,
0
],
[
1.931706442876548,
3.035823473665622,
6.905766601183465
],
[
4.3183863283376684,
5.944368213585921,
8.212588523190059
],
[
4.7923990216846075,
2.4526029129565203,
9.615000382166208
],
[
4.493514578315393,
4.48187357704348,
4.... | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Nd", "attached"... | [
"Ca",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd"
] | 2023-11-16 06:57:59 | [
0.06666666666666667,
0.5333333333333333,
0.4
] | [
[
0.20397171,
-0.0392551,
-0.07997129
],
[
-0.03925518,
0.2272233,
-0.05972037
],
[
-0.07997125,
-0.05972042,
0.1348746
]
] | -65.42538 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0.00088847,
-0.00492746,
-0.00016602
],
[
-0.00162125,
-0.00225113,
0.00417142
],
[
0.00486795,
-0.00091526,
-0.00074977
],
[
-0.00486795,
0.00091526,
0.00074977
],
[
0.00162125,
0.00225113,
-0.00417142
],
... | -0.00008 | 20.538551 | pbe | true | 60f8ec28afb63a28eae80c40def754e5_148_Ca1Tb6Nd8 |
[
"Ca",
"Ni",
"W"
] | 6 | ABC | CaNiW | Ca2 Ni2 W2 | 3 | [
1,
1,
1
] | 3 | [
[
6.0792491,
-0.00004071,
-0.03159359
],
[
-0.0004048,
4.26735445,
0.00009589
],
[
-2.11512256,
-0.00020971,
4.6437278
]
] | agm003055240 | [
[
0.16633841864722826,
3.5966335198503656,
0.3365429730493603
],
[
4.251698169519783,
3.5965773793179947,
2.2028500766098227
],
[
1.040633806501257,
3.5976789720675315,
3.8403835235708597
],
[
2.075376031481576,
1.4641837153620958,
1.5658892359208896
],
... | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ca", "attached": ... | [
"Ni",
"Ni",
"Ca",
"Ca",
"W",
"W"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
-2.4232,
-0.06219149,
-0.37602514
],
[
-0.06219093,
-3.9912794,
0.23779072
],
[
-0.37602505,
0.23779216,
-1.4538845
]
] | -39.382615 | [
0,
0,
0,
0,
0,
0
] | [
[
-0.01431662,
0.00325695,
-0.00817235
],
[
0.02234809,
0.00235659,
-0.00015265
],
[
0.00013664,
-0.00247772,
0.00002353
],
[
-0.00175884,
-0.00193513,
0.00044047
],
[
0.00893044,
-0.00154767,
0.00802751
],
[
-0.01533972,
0.0003... | 0 | 6.643036 | pbe | true | 8319489638ef4e91409e5ec7ad8bfa7c_38_Ca2Ni2W2 |