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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Au",
"Cd",
"F"
] | 5 | A3BC | AuCd3F | Cd3 Au1 F1 | 3 | [
1,
1,
1
] | 3 | [
[
5.29674724,
0,
0
],
[
0,
5.29674724,
0
],
[
0,
0,
5.29674724
]
] | agm002472717 | [
[
2.64837362,
2.64837362,
2.64837362
],
[
0,
0,
0
],
[
0,
2.64837362,
0
],
[
0,
0,
2.64837362
],
[
2.64837362,
0,
0
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"F",
"Au",
"Cd",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
0.63180023,
0,
0
],
[
0,
0.63180023,
0
],
[
0,
0,
0.63180023
]
] | -9.409609 | [
0,
0,
0,
-0.001,
0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.718074 | pbe | true | 175aff0140d8979f0d9f0b257f4f9af2_221_Cd3Au1F1 |
[
"Au",
"Cd",
"Pd"
] | 8 | A4B3C | AuCd4Pd3 | Cd4 Pd3 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
3.28262677,
0,
0
],
[
0,
3.28262773,
0
],
[
0,
0,
13.38720103
]
] | agm005929887 | [
[
1.641313385,
1.641313865,
0
],
[
1.641313385,
1.641313865,
3.4439831707851716
],
[
1.641313385,
1.641313865,
6.693600515
],
[
1.641313385,
1.641313865,
9.943217859214828
],
[
0,
0,
11.590412274204583
],
[
0,
0,
1.7967887557954172
],
[
0,
0,
5.067093609505926
],
[
0,
0,
8.320107420494075
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Au",
"Pd",
"Pd",
"Pd",
"Cd",
"Cd",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.125,
0.5,
0.375
] | [
[
8.602911,
0,
0
],
[
0,
8.602916,
0
],
[
0,
0,
8.785865
]
] | -25.265453 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0.00537353
],
[
0,
0,
0
],
[
0,
0,
-0.00537353
],
[
0,
0,
-0.00036513
],
[
0,
0,
0.00036513
],
[
0,
0,
-0.0002228
],
[
0,
0,
0.0002228
]
] | 0 | 2.947136 | pbe | true | 476b041d6a94bd534656271a5fd6fc1e_123_Cd4Pd3Au1 |
[
"Au",
"Cd",
"Zn"
] | 6 | A4BC | AuCd4Zn | Zn1 Cd4 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
4.00784359,
4.00784359
],
[
4.00784359,
0,
4.00784359
],
[
4.00784359,
4.00784359,
0
]
] | agm005451702 | [
[
6.011765385,
6.011765385,
6.011765385
],
[
3.004487642303193,
5.011199497618372,
5.011199497618372
],
[
5.011199497618372,
5.011199497618372,
3.004487642303193
],
[
5.011199497618372,
3.004487642303193,
5.011199497618372
],
[
3.004487642303193,
3.004487642303193,
3.004487642303193
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Zn",
"Cd",
"Cd",
"Cd",
"Cd",
"Au"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
[
6.914095,
0,
0
],
[
0,
6.914095,
0
],
[
0,
0,
6.914095
]
] | -7.076787 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.00093267,
0.00093267,
0.00093267
],
[
0.00093267,
0.00093267,
-0.00093267
],
[
0.00093267,
-0.00093267,
0.00093267
],
[
-0.00093267,
-0.00093267,
-0.00093267
],
[
0,
0,
0
]
] | 0 | 1.701739 | pbe | true | edaab1498209bcab5b39d556ffaf5cd5_216_Zn1Cd4Au1 |
[
"Au",
"Ce",
"Ga"
] | 4 | A2BC | AuCeGa2 | Ce1 Ga2 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
3.34981118,
0,
0
],
[
0,
3.34981118,
0
],
[
0,
0,
7.20142183
]
] | agm001136222 | [
[
1.67490559,
1.67490559,
0
],
[
0,
0,
5.676983016764768
],
[
0,
0,
1.5244388132352324
],
[
1.67490559,
1.67490559,
3.600710915
]
] | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Au",
"Ga",
"Ga",
"Ce"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
4.666669,
0,
0
],
[
0,
4.666669,
0
],
[
0,
0,
4.6573133
]
] | -16.701757 | [
0.001,
-0.006,
-0.006,
0.737
] | [
[
0,
0,
0
],
[
0,
0,
-0.0013124
],
[
0,
0,
0.0013124
],
[
0,
0,
0
]
] | 0.899133 | 5.287879 | pbe | true | d386d5e7c60d40497fc1cc679087f730_123_Ce1Ga2Au1 |
[
"Au",
"Ce",
"Ga"
] | 19 | A12B5C2 | Au12Ce2Ga5 | Ce2 Ga5 Au12 | 3 | [
1,
1,
1
] | 3 | [
[
7.21771771,
0.14547494,
0.76515155
],
[
0.70346675,
7.18483112,
0.76515341
],
[
0.15720104,
0.1454759,
7.25646017
]
] | agm005679110 | [
[
5.352113692316995,
4.952875173992672,
5.8214312703257995
],
[
2.726271807683005,
2.5229067860073275,
2.9653338596742005
],
[
0.07860052,
0.07273795,
3.628230085
],
[
0.351733375,
3.59241556,
0.382576705
],
[
3.608858855,
0.07273747,
0.382575775
],
[
7.347132710407214,
6.799076643988847,
7.991390050064893
],
[
0.731252789592785,
0.6767053160111531,
0.7953750799351071
],
[
2.7331292495147537,
4.991560190309961,
0.7651528304748525
],
[
5.721320500153758,
7.330306359109754,
3.5528192536143295
],
[
7.545120210331489,
2.484221470580285,
5.999098005910819
],
[
5.345256250485248,
2.484221769690039,
8.021612299525149
],
[
2.357064999846242,
0.14547560089024641,
5.233945876385672
],
[
0.5332652896685115,
4.991560489419715,
2.787667124089182
],
[
2.807737170262024,
2.5982959028842707,
6.749739427290122
],
[
3.092671084118995,
6.270043863668101,
3.3638625125969583
],
[
6.490515797895031,
2.598295402146485,
3.3638607772640885
],
[
4.985714415881004,
1.2057380963319002,
5.422902617403042
],
[
5.270648329737975,
4.877486057115729,
2.0370257027098786
],
[
1.5878697021049695,
4.877486557853515,
5.4229043527359115
]
] | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Ce",
"Ce",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.631578947368421,
0.10526315789473684,
0.2631578947368421
] | [
[
3.217,
0.02386173,
0.02804569
],
[
0.02386173,
3.2132998,
0.02595502
],
[
0.02804569,
0.02595502,
3.2217216
]
] | -72.365655 | [
0.942,
0.942,
-0.006,
-0.006,
-0.006,
-0.008,
-0.008,
-0.003,
-0.003,
-0.003,
-0.003,
-0.003,
-0.003,
0,
0,
0,
0,
0,
0
] | [
[
-0.00160123,
-0.00148178,
-0.00174164
],
[
0.00160123,
0.00148178,
0.00174164
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00290837,
-0.00269142,
-0.0031634
],
[
0.00290837,
0.00269142,
0.0031634
],
[
-0.00036615,
0.00039566,
0
],
[
0.00039685,
0,
-0.00036486
],
[
-0.0000307,
-0.00039566,
0.00036486
],
[
0.00036615,
-0.00039566,
0
],
[
-0.00039685,
0,
0.00036486
],
[
0.0000307,
0.00039566,
-0.00036486
],
[
-0.0002942,
-0.00027225,
-0.00060967
],
[
-0.00031653,
-0.00056004,
-0.00034429
],
[
-0.00058285,
-0.00027225,
-0.00034429
],
[
0.00031653,
0.00056004,
0.00034429
],
[
0.0002942,
0.00027225,
0.00060967
],
[
0.00058285,
0.00027225,
0.00034429
]
] | 2.024115 | 19.988607 | pbe | true | 719c9d7cfac9ff32f1b1089d0bcf54ff_166_Ce2Ga5Au12 |
[
"Au",
"Cr",
"Mo"
] | 4 | A2BC | AuCrMo2 | Cr1 Mo2 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.14286472,
3.14286472
],
[
3.14286472,
0,
3.14286472
],
[
3.14286472,
3.14286472,
0
]
] | agm002666193 | [
[
0,
0,
0
],
[
1.57143236,
1.57143236,
1.57143236
],
[
4.71429708,
4.71429708,
4.71429708
],
[
3.14286472,
3.14286472,
3.14286472
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Cr",
"Mo",
"Mo",
"Au"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
5.8467007,
0,
0
],
[
0,
5.8467007,
0
],
[
0,
0,
5.8467007
]
] | -32.475843 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 5.937829 | pbe | true | 1886ffc64bdf0957335be82c70dde529_225_Cr1Mo2Au1 |
[
"Au",
"Cu",
"Ga"
] | 18 | A4B3C2 | Au2Cu4Ga3 | Ga6 Cu8 Au4 | 3 | [
1,
1,
1
] | 3 | [
[
4.74237476,
-0.16487342,
-0.77366401
],
[
-1.32508351,
7.84448088,
-1.8080028
],
[
-0.03587374,
-1.32885229,
8.04943851
]
] | agm005657924 | [
[
0.2817501357042486,
2.203879046808159,
-0.4071105919860505
],
[
0.39216960436352305,
6.622319252450472,
3.6902476452090065
],
[
3.0996673742957506,
4.146876123191842,
5.874882291986051
],
[
2.9892479056364767,
-0.2715640824504717,
1.777524054790994
],
[
3.063018631528611,
1.8055858456555585,
3.968122579555234
],
[
0.3183988784713884,
4.5451693243444415,
1.4996491204447657
],
[
2.7444380312600254,
1.0913557685608897,
-0.3713384481125967
],
[
2.865371689821383,
6.193017401881353,
4.360450397371465
],
[
0.636979478739974,
5.25939940143911,
5.8391101481125975
],
[
0.5160458201786162,
0.15773776811864712,
1.1073213026285351
],
[
4.22853971208308,
2.0963707378468257,
1.5357396720174994
],
[
1.5432182584044363,
4.035664556579728,
3.6916466069324505
],
[
-0.8471222020830803,
4.2543844321531745,
3.9320320279825003
],
[
1.8381992515955639,
2.3150906134202724,
1.7761250930675498
],
[
2.782337169491886,
3.75789892165644,
-0.3125798517831453
],
[
2.4916374804073964,
5.916098551837985,
1.7338594893015535
],
[
0.599080340508114,
2.59285624834356,
5.780351551783145
],
[
0.8897800295926033,
0.43465661816201473,
3.7339122106984473
]
] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.2222222222222222,
0.4444444444444444,
0.3333333333333333
] | [
[
-3.999784,
-0.12932155,
-0.1321452
],
[
-0.12932187,
-4.033258,
0.06971125
],
[
-0.1321455,
0.06971121,
-4.007837
]
] | -65.0159 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00096532,
-0.00008868,
-0.00232258
],
[
0.00063663,
0.00242744,
-0.00019059
],
[
0.00096532,
0.00008868,
0.00232258
],
[
-0.00063663,
-0.00242744,
0.00019059
],
[
0.00012829,
-0.00091286,
0.00098093
],
[
-0.00012829,
0.00091286,
-0.00098093
],
[
-0.02076366,
-0.00754782,
-0.00601111
],
[
0.02052716,
0.00923069,
0.00420274
],
[
0.02076366,
0.00754782,
0.00601111
],
[
-0.02052716,
-0.00923069,
-0.00420274
],
[
-0.01138106,
-0.0085861,
0.00492765
],
[
0.01296863,
-0.00271025,
0.00721113
],
[
0.01138106,
0.0085861,
-0.00492765
],
[
-0.01296863,
0.00271025,
-0.00721113
],
[
-0.0037085,
-0.00114405,
-0.00220702
],
[
0.00348245,
0.00275249,
0.00047863
],
[
0.0037085,
0.00114405,
0.00220702
],
[
-0.00348245,
-0.00275249,
-0.00047863
]
] | 0 | 6.650847 | pbe | true | b5abeb4dadb224c48d0bbe590ae86bc9_15_Ga6Cu8Au4 |
[
"Au",
"Cu",
"Hg"
] | 11 | A8B2C | Au8CuHg2 | Cu1 Hg2 Au8 | 3 | [
1,
1,
1
] | 3 | [
[
4.99906318,
0.6651952,
0.55290084
],
[
0.88436155,
7.08807231,
-0.03602523
],
[
0.88436155,
1.26044525,
6.97519496
]
] | agm003515419 | [
[
0,
0,
0
],
[
2.3499988725034937,
1.4818043912656937,
1.2316548529005005
],
[
4.4177874074965064,
7.531908368734307,
6.260415717099499
],
[
5.569527103818132,
2.3825776871519686,
4.910756268827929
],
[
1.1982591761818688,
3.7501330063127614,
6.047448912799707
],
[
4.591840816969657,
2.793577700296081,
2.321982274893664
],
[
2.175945463030344,
6.220135059703919,
5.170088295106336
],
[
5.569527103818132,
5.263579753687239,
1.4446216572002923
],
[
1.1982591761818688,
6.631135072848031,
2.5813143011720703
],
[
2.2204109939331205,
3.9050437166637857,
3.24581711078254
],
[
4.54737528606688,
5.1086690433362145,
4.246253459217459
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Cu",
"Hg",
"Hg",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.7272727272727273,
0.09090909090909091,
0.18181818181818182
] | [
[
-1.0244373,
0.0926858,
0.07703912
],
[
0.0926861,
-1.0725752,
-0.0457981
],
[
0.07703938,
-0.0457981,
-1.0555422
]
] | -29.514256 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.00115037,
0.00289667,
0.00240767
],
[
0.00115037,
-0.00289667,
-0.00240767
],
[
-0.0022052,
0.00121435,
-0.0014707
],
[
0.0022052,
0.0012239,
-0.00146276
],
[
-0.00148649,
-0.00192035,
-0.00159617
],
[
0.00148649,
0.00192035,
0.00159617
],
[
-0.0022052,
-0.0012239,
0.00146276
],
[
0.0022052,
-0.00121435,
0.0014707
],
[
0.00039453,
0.00142352,
0.00118321
],
[
-0.00039453,
-0.00142352,
-0.00118321
]
] | 0 | 4.633613 | pbe | true | 0bc6fc05d314cb49de64609b5df00cdb_12_Cu1Hg2Au8 |
[
"Au",
"Er",
"Th"
] | 6 | A3B2C | Au3Er2Th | Er2 Th1 Au3 | 3 | [
1,
1,
1
] | 3 | [
[
3.55184349,
0,
0
],
[
0,
3.55184349,
0
],
[
0,
0,
11.22639778
]
] | agm003438603 | [
[
1.775921745,
1.775921745,
9.432770351950602
],
[
1.775921745,
1.775921745,
1.793627428049397
],
[
1.775921745,
1.775921745,
5.61319889
],
[
0,
0,
0
],
[
0,
0,
7.707364845098443
],
[
0,
0,
3.5190329349015563
]
] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Er",
"Er",
"Th",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.5,
0.3333333333333333,
0.16666666666666666
] | [
[
3.1538227,
0,
0
],
[
0,
3.1538227,
0
],
[
0,
0,
3.3690429
]
] | -31.014561 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00299353
],
[
0,
0,
0.00299353
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00719662
],
[
0,
0,
0.00719662
]
] | 0.000202 | 4.79311 | pbe | true | e9bfc8c574fbe989f57fad101f0851eb_123_Er2Th1Au3 |
[
"Au",
"F",
"Ni"
] | 11 | A8B2C | Au2F8Ni | Ni1 Au2 F8 | 3 | [
1,
1,
1
] | 3 | [
[
5.26101433,
-0.02321406,
0.0394528
],
[
-0.02615591,
5.21562618,
-3.55768517
],
[
0.01856438,
-0.46984968,
6.29406436
]
] | agm005996851 | [
[
-0.007110357614178604,
4.553870298037982,
2.625438702626753
],
[
1.2171125517926258,
0.8424300226731875,
3.0002969794144367
],
[
4.037480762037443,
2.9943521248249763,
-0.7352177656286418
],
[
1.434628421789247,
4.129743210310057,
-0.48145403972848483
],
[
3.8174426847020433,
1.6221401269629678,
3.8523474422270674
],
[
4.18771775370672,
4.645302030419479,
-1.8116435269689164
],
[
1.3323836362339454,
0.8028478974761263,
1.041724886665865
],
[
1.0779576480006012,
2.854503642956423,
2.8743328399450956
],
[
1.0635995528708166,
0.7388976423402179,
4.968002532695969
],
[
4.171178912648357,
3.8950159032472,
1.0682553930604217
],
[
3.9271290883516627,
1.2795408108685853,
0.21285074272339002
]
] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Ni",
"Au",
"Au",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.7272727272727273,
0.09090909090909091
] | [
[
10.283849,
-0.3344086,
0.76614803
],
[
-0.33440864,
3.22687,
0.00460861
],
[
0.76614803,
0.00460915,
3.645762
]
] | -38.36964 | [
1.835,
0.009,
0.009,
0.006,
0.006,
0.02,
0.026,
0.009,
0.02,
0.009,
0.026
] | [
[
-0.00046566,
-0.00548586,
-0.00195777
],
[
-0.00045717,
0.00083943,
-0.00116398
],
[
0.00032119,
-0.00112312,
0.00007042
],
[
-0.00007354,
0.00244758,
0.00072934
],
[
0.0001659,
0.00230389,
0.00033208
],
[
0.00094726,
0.00297293,
-0.00049803
],
[
0.0001059,
0.00006424,
-0.00197855
],
[
-0.00171651,
-0.00128567,
-0.00061324
],
[
-0.00059065,
-0.00037131,
0.00370867
],
[
0.00174949,
-0.00024256,
0.0016639
],
[
0.00001379,
-0.00011954,
-0.00029283
]
] | 1.999322 | 0 | pbe | true | a1162ce6849700ac9f1b87e4995bcf42_5_Ni1Au2F8 |
[
"Au",
"F",
"Te"
] | 12 | A4BC | AuFTe4 | Te8 Au2 F2 | 3 | [
1,
1,
1
] | 3 | [
[
5.31284725,
0,
0.19681998
],
[
0,
7.14719889,
0
],
[
-1.64965185,
-3.57359944,
9.11375545
]
] | agm003757159 | [
[
0.22154229901422248,
3.5735959093307375,
4.034485009583502
],
[
1.7879207336564098,
-1.7899068205785735,
6.846236431375448
],
[
-1.64965185,
-1.8297646747953018,
9.11375545
],
[
1.8752746663435906,
1.783692622031674,
2.4643389986245516
],
[
3.441653100985777,
0.0000035406692620987347,
5.276090420416497
],
[
1.8752746663435906,
5.363506270578574,
2.4643389986245516
],
[
5.31284725,
5.403364124795302,
0.19681998
],
[
1.7879207336564098,
1.7899068279683257,
6.846236431375448
],
[
0.06395760296733137,
-0.000003533520566333918,
7.971447413780044
],
[
3.5992377970326688,
3.573602983520567,
1.339128016219955
],
[
3.898587954937563,
3.573599448052213,
5.74515694697467
],
[
-0.23539255493756245,
1.9477874412666184e-9,
3.5654184830253297
]
] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Au",
"Au",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] | [
[
0.30697736,
0,
0.01827317
],
[
0,
0.25863126,
0
],
[
0.01827325,
0,
0.348097
]
] | -39.44913 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00434341,
0,
-0.00063567
],
[
0.00228579,
-0.00206256,
-0.00071631
],
[
0,
0.00105033,
0
],
[
-0.00228579,
-0.00206256,
0.00071631
],
[
0.00434341,
0,
0.00063567
],
[
-0.00228579,
0.00206256,
0.00071631
],
[
0,
-0.00105033,
0
],
[
0.00228579,
0.00206256,
-0.00071631
],
[
0.00089622,
0,
0.00178931
],
[
-0.00089622,
0,
-0.00178931
],
[
-0.00170992,
0,
0.00446944
],
[
0.00170992,
0,
-0.00446944
]
] | 0 | 2.843695 | pbe | true | 3eba37fbb8c369d1c1ed4edb9f2fbe8b_12_Te8Au2F2 |
[
"Au",
"Ga",
"Li"
] | 4 | A2BC | Au2GaLi | Au2 Ga1 Li1 | 3 | [
1,
1,
1
] | 3 | [
[
3.333599,
0,
0
],
[
0,
3.333599,
0
],
[
0,
0,
5.908927
]
] | oqmd-2990698 | [
[
1.6668,
1.6668,
1.524789999999998
],
[
1.6668,
1.6668,
4.3841300000000025
],
[
0,
0,
0
],
[
0,
0,
2.954459999999997
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}] | [
"Au",
"Au",
"Ga",
"Li"
] | 2024-11-01 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
9.59602,
0,
0
],
[
0,
9.59602,
0
],
[
0,
0,
16.1091
]
] | -12.9408 | [
0,
0,
0,
0
] | [
[
0,
0,
0.018109
],
[
0,
0,
-0.018109
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null | pbe | true | 0bbd226e66e1ddeda4ab9e71bc55dc3c_123_Li1Ga1Au2 |
[
"Au",
"Ga",
"Li"
] | 11 | A5B4C2 | Au2Ga5Li4 | Li4 Ga5 Au2 | 3 | [
1,
1,
1
] | 3 | [
[
2.96329845,
0,
0
],
[
0,
6.86054122,
0.02013426
],
[
0,
-0.64282794,
9.13144831
]
] | agm003367430 | [
[
1.481649225,
4.679861087780607,
5.0870465735280765
],
[
1.481649225,
0.6114062129426723,
8.116771064062835
],
[
1.481649225,
1.537852192219393,
4.064535996471922
],
[
1.481649225,
5.606307067057328,
1.0348115059371639
],
[
0,
3.5896759019087137,
2.7430384989213548
],
[
0,
1.1772044443404424,
1.4120839732123143
],
[
0,
3.43027061,
0.01006713
],
[
0,
5.0405088356595575,
7.739498596787685
],
[
0,
2.6280373780912867,
6.408544071078644
],
[
0,
0.06383719757480281,
5.913351111747463
],
[
0,
6.153876082425197,
3.238231458252536
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Li",
"Li",
"Li",
"Li",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.45454545454545453,
0.36363636363636365
] | [
[
2.5376422,
0,
0
],
[
0,
2.550121,
-0.09996753
],
[
0,
-0.09996746,
2.747851
]
] | -32.879805 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00242867,
-0.00188756
],
[
0,
-0.00018854,
0.00060665
],
[
0,
0.00242867,
0.00188756
],
[
0,
0.00018854,
-0.00060665
],
[
0,
-0.00161339,
0.00793204
],
[
0,
0.00177279,
0.00318242
],
[
0,
0,
0
],
[
0,
-0.00177279,
-0.00318242
],
[
0,
0.00161339,
-0.00793204
],
[
0,
-0.00223663,
-0.00434553
],
[
0,
0.00223663,
0.00434553
]
] | -0 | 3.964474 | pbe | true | 852e98210fd3d11bec3483d90c068404_10_Li4Ga5Au2 |
[
"Au",
"Ga",
"Nd"
] | 5 | A2B2C | Au2Ga2Nd | Nd1 Ga2 Au2 | 3 | [
1,
1,
1
] | 3 | [
[
3.83514568,
0,
0
],
[
0,
3.83514568,
0
],
[
-1.91757284,
-1.91757284,
10.00560256
]
] | agm003390090 | [
[
0,
0,
0
],
[
1.9175728444068357e-8,
1.9175728444068357e-8,
3.0233784174314877
],
[
1.9175728208242717,
1.9175728208242717,
6.982224142568512
],
[
1.91757284,
0,
5.00280128
],
[
0,
1.91757284,
5.00280128
]
] | [{"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Nd",
"Ga",
"Ga",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
2.397369,
0,
0
],
[
0,
2.397369,
0
],
[
0,
0,
2.376054
]
] | -16.293577 | [
0.252,
0.004,
0.004,
0.003,
0.003
] | [
[
0,
0,
0
],
[
0,
0,
0.01056799
],
[
0,
0,
-0.01056799
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.573793 | 4.259585 | pbe | true | 9c8d0b6fa8d3617cd88239a177ad0d5e_139_Nd1Ga2Au2 |
[
"Au",
"Ge",
"Nd"
] | 4 | A2BC | AuGeNd2 | Nd2 Ge1 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
5.24894698,
0.00013746,
-0.00009615
],
[
2.62459253,
4.54564626,
-0.00008346
],
[
-2.62459167,
-1.51535163,
4.2854898
]
] | agm002214992 | [
[
2.624466754965731,
1.5152109385123718,
2.1426598948525153
],
[
-2.6245838226192117,
-1.5153468871488394,
4.285485385826509
],
[
5.249013302329648,
3.030496079540216,
1.0712376995546378
],
[
-0.00005564678306719477,
-0.00006665592345844553,
3.214067819167697
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Nd",
"Nd",
"Ge",
"Au"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
0.8278317,
-0.01454304,
-0.00180578
],
[
-0.01454311,
1.3854045,
-0.38411465
],
[
-0.00180559,
-0.38411474,
1.1267558
]
] | -20.303309 | [
0.226,
0.226,
-0.031,
0.051
] | [
[
0.00003196,
0.00000726,
-0.00001206
],
[
-0.00002483,
-0.00000841,
0.00000932
],
[
-0.00000892,
0.00000662,
-0.00000322
],
[
0.00000179,
-0.00000547,
0.00000596
]
] | 0.900086 | 2.663908 | pbe | true | 6742aba424552ca320e1cd6fb45a10df_225_Nd2Ge1Au1 |
[
"Au",
"Ge",
"Sc"
] | 6 | ABC | AuGeSc | Sc2 Ge2 Au2 | 3 | [
1,
1,
1
] | 3 | [
[
6.06820964,
-0.06226158,
0.0238785
],
[
-1.23906455,
4.88743835,
-0.04288214
],
[
-0.00186868,
1.87418495,
3.80098417
]
] | agm003141864 | [
[
3.1142457690649232,
4.920460820376546,
1.956110781855646
],
[
0.12529494351629958,
2.6415089856034286,
3.079717031373588
],
[
4.654033522365498,
2.812472248542703,
0.6297466090428707
],
[
1.6201492027632345,
2.844056449862999,
0.6175721129536369
],
[
3.202119422519244,
2.369144456655611,
3.208428164295361
],
[
0.03750688178911012,
5.192815186644105,
1.8272037071604115
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Sc",
"Sc",
"Ge",
"Ge",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.063504,
2.4239616,
-0.11018465
],
[
2.4239628,
0.7362903,
0.7431936
],
[
-0.11018543,
0.7431952,
2.279407
]
] | -31.777817 | [
0,
0,
0,
0,
0,
0
] | [
[
0.03291416,
0.02284355,
-0.00770011
],
[
-0.03435997,
-0.02389125,
0.0105103
],
[
0.00166238,
0.00067632,
-0.00253076
],
[
0.00111233,
0.00064729,
-0.00240258
],
[
0.0220837,
-0.02177172,
0.01400614
],
[
-0.0234126,
0.02149582,
-0.011883
]
] | 0 | 3.203033 | pbe | true | 6f2a02913b438cf18be51a6e238fbb74_12_Sc2Ge2Au2 |
[
"Au",
"Ge",
"Y"
] | 4 | A2BC | AuGeY2 | Y2 Ge1 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
5.08890074,
0.00061685,
-0.00043218
],
[
2.54498458,
4.40679438,
-0.00042724
],
[
-2.5449813,
-1.46939142,
4.15440252
]
] | agm002215335 | [
[
2.5444144747850705,
1.4689871763616216,
2.076792947973798
],
[
-2.54494343408649,
-1.4693692054242717,
4.154381329728547
],
[
5.089175610895398,
2.938206793454909,
1.0379560230497988
],
[
-0.0002617183459664543,
-0.000189390867604766,
3.115582672864191
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"Ge",
"Au"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
-0.38677287,
0.11512421,
0.31225395
],
[
0.11512422,
0.63115746,
-0.6310462
],
[
0.3122545,
-0.63104624,
0.2116984
]
] | -23.895184 | [
0.178,
0.178,
-0.024,
0.037
] | [
[
0.00004467,
0.00003315,
-0.00005907
],
[
-0.0000208,
-0.00004247,
0.00005398
],
[
-0.00002364,
0.00001395,
-0.00000162
],
[
-2.3e-7,
-0.00000463,
0.00000671
]
] | 0.632657 | 4.271727 | pbe | true | b1744a0739be1f0a81e3501934be58e8_225_Y2Ge1Au1 |
[
"Au",
"Hf",
"Ho"
] | 6 | ABC | AuHfHo | Ho2 Hf2 Au2 | 3 | [
1,
1,
1
] | 3 | [
[
3.83626399,
0,
0
],
[
0,
3.83626399,
0
],
[
0,
0,
9.52404234
]
] | agm001045675 | [
[
0,
1.918131995,
5.685852896018306
],
[
1.918131995,
0,
3.8381894439816935
],
[
1.918131995,
0,
6.911159324949936
],
[
0,
1.918131995,
2.612883015050063
],
[
0,
1.918131995,
8.909671797839648
],
[
1.918131995,
0,
0.6143705421603521
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Au",
"Au",
"Ho",
"Ho",
"Hf",
"Hf"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
2.4858963,
0,
0
],
[
0,
2.4858963,
0
],
[
0,
0,
2.4264455
]
] | -37.947998 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
-0.00362338
],
[
0,
0,
0.00362338
],
[
0,
0,
0.00568495
],
[
0,
0,
-0.00568495
],
[
0,
0,
0.00501197
],
[
0,
0,
-0.00501197
]
] | -0.000014 | 7.380365 | pbe | true | a5ca6de3359d1aee8beba3ba8a86ee3a_129_Ho2Hf2Au2 |
[
"Au",
"Hf",
"La"
] | 6 | ABC | AuHfLa | La2 Hf2 Au2 | 3 | [
1,
1,
1
] | 3 | [
[
4.58332488,
0,
0
],
[
0,
4.58332488,
0
],
[
-2.29166244,
-2.29166244,
7.49434486
]
] | agm001048433 | [
[
3.400906230963585e-17,
3.400906230963585e-17,
1.713453798941894
],
[
2.29166244,
2.29166244,
5.780891061058106
],
[
0,
2.29166244,
0
],
[
2.29166244,
0,
0
],
[
2.2916601483375603,
2.2916601483375603,
2.7587870533885828
],
[
0.0000022916624397629495,
0.0000022916624397629495,
4.735557806611418
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Au",
"Au",
"Hf",
"Hf",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
3.3300374,
0,
0
],
[
0,
3.3300374,
0
],
[
0,
0,
3.1400425
]
] | -38.719326 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0.00199934
],
[
0,
0,
-0.00199934
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00571415
],
[
0,
0,
-0.00571415
]
] | 0.00001 | 4.40873 | pbe | true | 9b0ffe9f24152bb334f8939c783e6a6c_139_La2Hf2Au2 |
[
"Au",
"Hg",
"K"
] | 12 | A6B5C | AuHg5K6 | K6 Hg5 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
5.54770852,
-0.03233425,
2.1921502
],
[
0.04232326,
8.21970522,
0.01410486
],
[
0.39073476,
-0.01880604,
9.78185578
]
] | agm006138133 | [
[
4.582348128823772,
6.176887982100426,
4.8333076942272095
],
[
4.560665894783434,
1.9793474557253907,
4.826035802532932
],
[
3.1745199664432575,
1.9043056722560046,
10.881228196875018
],
[
2.8062465735567423,
6.264259257743996,
1.106882643124982
],
[
1.420100645216565,
6.189217474274609,
7.162075037467069
],
[
1.398418411176228,
1.9916769478995744,
7.154803145772791
],
[
0,
0,
0
],
[
4.402645867195516,
4.073651281719251,
7.901887775014937
],
[
1.6051991493142603,
8.204441310052468,
4.160950218148807
],
[
0.02116163,
4.10985261,
0.00705243
],
[
4.375567390685739,
-0.035876380052467204,
7.827160621851194
],
[
1.5781206728044832,
4.094913648280748,
4.086223064985064
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"K",
"K",
"K",
"K",
"K",
"K",
"Au",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
0.4166666666666667,
0.5
] | [
[
3.5301304,
-0.00044348,
0.02780726
],
[
-0.00044342,
3.4734566,
-0.00079204
],
[
0.02780748,
-0.00079151,
3.674946
]
] | -14.163407 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00138967,
-0.00058804,
0.00053677
],
[
-0.00133225,
0.00062585,
0.00058399
],
[
0.00004381,
0.00429102,
0.00006718
],
[
-0.00004381,
-0.00429102,
-0.00006718
],
[
0.00133225,
-0.00062585,
-0.00058399
],
[
0.00138967,
0.00058804,
-0.00053677
],
[
0,
0,
0
],
[
0.00115468,
0.00005406,
-0.00222924
],
[
-0.00421335,
0.00007839,
-0.00118114
],
[
0,
0,
0
],
[
0.00421335,
-0.00007839,
0.00118114
],
[
-0.00115468,
-0.00005406,
0.00222924
]
] | -0.000029 | 6.539885 | pbe | true | f8d7004d65a1b870f7645b72a861fef8_10_K6Hg5Au1 |
[
"Au",
"Hg",
"In"
] | 6 | ABC | AuHgIn | In2 Hg2 Au2 | 3 | [
1,
1,
1
] | 3 | [
[
3.65181668,
0.01475357,
0.01858081
],
[
-0.01621717,
6.01756579,
-0.92534774
],
[
-1.79113966,
-2.2322666,
6.62735829
]
] | agm003598354 | [
[
0.44192540009955833,
-0.848379581440947,
6.054236233464797
],
[
0.43766336075875273,
4.627275053386156,
1.4818609639924356
],
[
0.4207964383053057,
1.6091008028407696,
1.8734157475022988
],
[
0.45813262327381965,
2.1699434702565927,
5.662904186289734
],
[
2.271736862704775,
0.377037410660811,
3.998108333266658
],
[
2.259399115461713,
3.4164949957698822,
3.557190075652289
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"In",
"In",
"Hg",
"Hg",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
6.3023534,
-0.04503397,
-0.08421828
],
[
-0.0450341,
6.367712,
-0.19986911
],
[
-0.08421844,
-0.19986926,
6.0728035
]
] | -12.895277 | [
0,
0,
0,
0,
0,
0
] | [
[
-0.00157231,
-0.00372236,
-0.00500263
],
[
0.00117081,
0.00282116,
0.00608055
],
[
-0.00017864,
0.00129678,
0.00426263
],
[
0.00079371,
-0.00115684,
-0.00389466
],
[
0.00038749,
0.00354058,
0.00079623
],
[
-0.00060106,
-0.00277933,
-0.00224212
]
] | 0 | 1.964772 | pbe | true | b290c72ab62249f7e9376e3608372e2f_2_In2Hg2Au2 |
[
"Au",
"Hg",
"Rb"
] | 28 | A10B3C | Au3Hg10Rb | Rb2 Hg20 Au6 | 3 | [
1,
1,
1
] | 3 | [
[
9.08258293,
-0.00000102,
5.24382976
],
[
3.02752696,
8.56313847,
5.24382976
],
[
0,
0,
10.48765851
]
] | agm005835914 | [
[
3.0275274724999997,
2.1407843625000003,
5.243829507499999
],
[
9.0825824175,
6.4223530875,
15.731488522499998
],
[
0,
0,
3.659737865363836
],
[
1.056475574920475,
2.9881638570831712,
12.317527618905011
],
[
6.196954400122497,
8.563138114064248,
17.561357378905008
],
[
6.969631064797978,
2.9881631930189236,
5.24382976
],
[
4.730199961553193,
3.3447487288941797,
8.192933213123895
],
[
3.405326588667473,
5.218389167462879,
10.487658904504494
],
[
6.055060775782915,
7.092020596532992,
10.487659125495504
],
[
5.913155489877503,
-6.640642476e-7,
7.073698516458824
],
[
4.730199961553193,
3.3447487288941797,
12.782384595886105
],
[
8.704783301332526,
3.3447482825371204,
10.487659125495504
],
[
7.379909928446804,
5.21838872110582,
8.192933434113895
],
[
12.110109889999999,
8.563137450000001,
17.315580164636163
],
[
5.140478825202021,
5.574974256981076,
15.73148827
],
[
11.053634315079524,
5.5749735929168285,
12.317528276458823
],
[
1.056475574920475,
2.9881638570831712,
8.657789753541174
],
[
5.913155489877503,
-6.640642476e-7,
3.4139606510949885
],
[
7.379909928446804,
5.21838872110582,
12.782384816876103
],
[
11.053634315079524,
5.5749735929168285,
8.657790411094988
],
[
6.055049114217083,
1.4711168534670094,
10.487658904504494
],
[
6.196954400122497,
8.563138114064248,
13.901619513541172
],
[
9.013576347122605,
6.373558446419661,
10.487659261744797
],
[
7.534315896470626,
2.1895785052047074,
13.049812657025146
],
[
4.575793993529373,
6.373558944795293,
13.049812657025146
],
[
3.0965335428773955,
2.189579003580339,
10.487658768255201
],
[
7.534315896470626,
2.1895785052047074,
7.925505372974851
],
[
4.575793993529373,
6.373558944795293,
7.925505372974851
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Rb",
"Rb",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Hg",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.21428571428571427,
0.7142857142857143,
0.07142857142857142
] | [
[
3.9476545,
-7.6e-7,
2.2e-7
],
[
-7.6e-7,
3.947652,
1.6e-7
],
[
2.2e-7,
1.6e-7,
3.9476507
]
] | -28.439547 | [
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,
0.00160581
],
[
0.00046356,
0.00131114,
0.0008029
],
[
0.00139067,
0,
0.0008029
],
[
-0.00092712,
0.00131114,
0
],
[
-0.00002647,
-0.00001871,
-0.00004584
],
[
-0.00005293,
0.00001871,
0
],
[
0,
0.00005614,
0
],
[
-0.00139067,
0,
0.0008029
],
[
-0.00002647,
-0.00001871,
0.00004584
],
[
0.00005293,
-0.00001871,
0
],
[
0.00002647,
0.00001871,
-0.00004584
],
[
0,
0,
-0.00160581
],
[
0.00092712,
-0.00131114,
0
],
[
-0.00046356,
-0.00131114,
0.0008029
],
[
0.00046356,
0.00131114,
-0.0008029
],
[
-0.00139067,
0,
-0.0008029
],
[
0.00002647,
0.00001871,
0.00004584
],
[
-0.00046356,
-0.00131114,
-0.0008029
],
[
0,
-0.00005614,
0
],
[
0.00139067,
0,
-0.0008029
],
[
-0.00185781,
-0.00131367,
0
],
[
-0.0009289,
0.00131367,
-0.00160891
],
[
0.0009289,
-0.00131367,
-0.00160891
],
[
0.00185781,
0.00131367,
0
],
[
-0.0009289,
0.00131367,
0.00160891
],
[
0.0009289,
-0.00131367,
0.00160891
]
] | 0 | 6.266567 | pbe | true | b3a97d44cd5216c9839b794087e52c4b_225_Rb2Hg20Au6 |
[
"Au",
"Hg",
"Sn"
] | 15 | A8B6C | Au6HgSn8 | Sn8 Hg1 Au6 | 3 | [
1,
1,
1
] | 3 | [
[
4.3518847,
4e-8,
0
],
[
9e-7,
9.23572309,
-5.33225302
],
[
0,
0.00000488,
10.66449637
]
] | agm006017206 | [
[
3.2563805980932354,
9.049065596196204,
-1.500048534956851
],
[
3.2563803019694575,
6.010270064606491,
3.254501953239186
],
[
3.2563800487855437,
3.4121153966372653,
-1.75445226381847
],
[
1.0955050019067651,
0.1866624138037965,
6.832291884956852
],
[
1.095505298030543,
3.22545794539351,
2.0777413967608136
],
[
1.0955055512144571,
5.8236126133627355,
7.0866956138184705
],
[
3.2566461775507007,
3.0785745680271304,
5.332251905583131
],
[
1.0952394224493003,
6.157153441972871,
-0.000008555583129762502
],
[
2.17594235,
2e-8,
0
],
[
3.271756407688899,
6.284234208942515,
-1.9598853473629332
],
[
3.271756554511434,
7.790916309968249,
1.0899955391272023
],
[
3.271756223714031,
4.396300631305481,
0.8698801382357323
],
[
1.0801291923111012,
2.9514938010574845,
7.292128697362934
],
[
1.0801290454885661,
1.4448117000317513,
4.242247810872799
],
[
1.080129376285969,
4.83942737869452,
4.462363211764267
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Hg",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.4,
0.06666666666666667,
0.5333333333333333
] | [
[
4.7475405,
5e-7,
0
],
[
5e-7,
4.6790524,
4.3e-7
],
[
0,
-0.00000104,
4.6790514
]
] | -53.396655 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00150262,
-0.00169343,
0.00110151
],
[
-0.00150262,
-0.00010722,
-0.00201731
],
[
-0.00150262,
0.00180065,
0.0009158
],
[
0.00150262,
0.00169343,
-0.00110151
],
[
0.00150262,
0.00010722,
0.00201731
],
[
0.00150262,
-0.00180065,
-0.0009158
],
[
-0.00054774,
0,
0
],
[
0.00054774,
0,
0
],
[
0,
0,
0
],
[
0.00284694,
-0.00231948,
-0.00263437
],
[
0.00284694,
0.00344117,
-0.00069155
],
[
0.00284694,
-0.00112169,
0.00332591
],
[
-0.00284694,
0.00231948,
0.00263437
],
[
-0.00284694,
-0.00344117,
0.00069155
],
[
-0.00284694,
0.00112169,
-0.00332591
]
] | 0 | 4.329749 | pbe | true | 0cbbc017e68deedceaaf642193bb686e_147_Sn8Hg1Au6 |
[
"Au",
"Ho",
"Pd"
] | 15 | A8B6C | Au8HoPd6 | Ho1 Pd6 Au8 | 3 | [
1,
1,
1
] | 3 | [
[
5.5432735,
0,
0
],
[
0,
6.70243466,
-3.8696528
],
[
0,
2.4e-7,
7.73930517
]
] | agm006024278 | [
[
2.77163675,
0,
0
],
[
3.5302753030262495,
4.512889146137398,
-2.291171792699821
],
[
3.5302753030262495,
6.430203028628706,
1.1842021384833454
],
[
3.5302753030262495,
2.461784020643971,
1.106957731348086
],
[
2.01299819697375,
2.189545753862602,
6.1608241626998215
],
[
2.01299819697375,
0.2722318713712938,
2.6854502315166546
],
[
2.01299819697375,
4.2406508793560285,
2.7626946386519133
],
[
4.81439334556568,
0.1618510069688568,
2.4413197740382455
],
[
4.81439334556568,
4.507264486365124,
2.7891595710935837
],
[
4.81439334556568,
2.0333196466660186,
6.37847819486817
],
[
0.7288801544343199,
6.540583893031143,
1.428332595961755
],
[
0.7288801544343199,
2.1951704136348758,
1.080492798906416
],
[
0.7288801544343199,
4.66911525333398,
-2.50882582486817
],
[
3.5864302711305647,
2.23414281252186,
3.86965638298599
],
[
1.9568432288694348,
4.468292087478139,
-0.000004012985990229428
]
] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Ho",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.5333333333333333,
0.06666666666666667,
0.4
] | [
[
6.73624,
0,
0
],
[
0,
6.8039837,
5.2e-7
],
[
0,
-5.2e-7,
6.8039837
]
] | -64.41181 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.00235657,
-0.00057644,
-0.00033094
],
[
-0.00235657,
0.00057482,
-0.00033374
],
[
-0.00235657,
0.00000161,
0.00066468
],
[
0.00235657,
0.00057644,
0.00033094
],
[
0.00235657,
-0.00057482,
0.00033374
],
[
0.00235657,
-0.00000161,
-0.00066468
],
[
0.00085175,
0.00204009,
-0.00220544
],
[
0.00085175,
0.00088992,
0.00286949
],
[
0.00085175,
-0.00293002,
-0.00066405
],
[
-0.00085175,
-0.00204009,
0.00220544
],
[
-0.00085175,
-0.00088992,
-0.00286949
],
[
-0.00085175,
0.00293002,
0.00066405
],
[
-0.00181535,
0,
0
],
[
0.00181535,
0,
0
]
] | -0.000002 | 7.457259 | pbe | true | eeb1e3c8d595805a32015e8764538a69_147_Ho1Pd6Au8 |
[
"Au",
"Ho",
"Rh"
] | 6 | A4BC | AuHo4Rh | Ho4 Rh1 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
4.87206946,
0.00006802,
0.00021407
],
[
-0.00009829,
4.873802,
0.00090903
],
[
0.00586622,
0.00970465,
6.87358483
]
] | agm003745906 | [
[
2.442695151456784,
4.860770587474823,
1.7617063446091001
],
[
2.447677584913466,
4.87005741936544,
5.0880697271266095
],
[
0.011783872736341799,
2.4330688369228577,
5.087604195122252
],
[
0.0066480442823360995,
2.4240140773548147,
1.761505688293902
],
[
0.0090681891389765,
4.865530515054006,
3.424881345216339
],
[
2.448217650011067,
2.433292273386465,
6.861383088865919
]
] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Ho",
"Ho",
"Ho",
"Ho",
"Rh",
"Au"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
[
2.3588803,
0.00309625,
0.00832214
],
[
0.00309632,
2.3145454,
0.022841
],
[
0.00832213,
0.02284074,
2.2786014
]
] | -32.126609 | [
0,
0,
0,
0,
0,
0
] | [
[
-0.00075418,
-0.00098495,
-0.00019641
],
[
0.00081191,
0.00108574,
0.00024977
],
[
0.00067307,
0.00109668,
0.00054192
],
[
-0.00073293,
-0.00175805,
-0.0006232
],
[
0.00019947,
0.00015247,
0.000029
],
[
-0.00019735,
0.00040811,
-0.00000108
]
] | -0.000033 | 6.7756 | pbe | true | aebb0a85a2d6317e789b6880d42209ad_123_Ho4Rh1Au1 |
[
"Au",
"In",
"Ir"
] | 8 | A2BC | Au2InIr | In2 Ir2 Au4 | 3 | [
1,
1,
1
] | 3 | [
[
3.91350848,
0,
0
],
[
0,
3.91350848,
0
],
[
1.95675424,
1.95675424,
10.01909672
]
] | agm002840912 | [
[
0,
0,
0
],
[
3.91350848,
1.95675424,
5.00954836
],
[
2.962854067046048,
0.97837712,
2.50477418
],
[
0.950654412953952,
2.93513136,
2.50477418
],
[
2.9351313599999997,
2.907408652953952,
7.51432254
],
[
4.8918856,
4.919608307046048,
7.51432254
],
[
1.95675424,
1.95675424,
0
],
[
1.95675424,
3.91350848,
5.00954836
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Ir",
"Ir",
"Au",
"Au",
"Au",
"Au",
"In",
"In"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
7.0333295,
0,
0
],
[
0,
7.0333295,
0
],
[
0,
0,
6.7586856
]
] | -34.487389 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00352333,
0,
0
],
[
-0.00352333,
0,
0
],
[
0,
-0.00352333,
0
],
[
0,
0.00352333,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 4.154715 | pbe | true | 265ea95f62ced66ccfac41f6758bb809_122_In2Ir2Au4 |
[
"Au",
"In",
"K"
] | 18 | A5B3C | Au5InK3 | K6 In2 Au10 | 3 | [
1,
1,
1
] | 3 | [
[
11.22260004,
0.01433379,
0.01937216
],
[
6.50543116,
9.14474289,
-0.01937216
],
[
-7.94228316,
-6.36361571,
4.72989066
]
] | agm003222942 | [
[
6.2190444353785725,
5.950505619468219,
1.7791739548897691
],
[
-1.8491777935454925,
-0.16936776660040304,
2.931344525931792
],
[
5.681173757160551,
-0.12807859197566088,
1.8085501045717016
],
[
4.104574282839449,
2.9235395619756606,
2.921340555428298
],
[
11.634925833545491,
2.9648287366004027,
1.7985461340682074
],
[
3.5667036046214258,
-3.155044649468219,
2.9507167051102305
],
[
13.841170077399935,
5.814138125704576,
0.789266690119904
],
[
-4.055422037399936,
-3.0186771557045766,
3.940623969880096
],
[
0,
0,
0
],
[
8.8640156,
4.57953834,
0
],
[
8.194020637449473,
3.1032472826657407,
2.36494533
],
[
8.912446637449472,
1.7126836926657407,
0.00968608
],
[
7.089121333986345,
1.686883698919419,
4.561849868465071
],
[
6.399520405773544,
3.0216541337072815,
0.16804079172864997
],
[
3.386227634226456,
-0.2261931637072821,
4.5618498682713495
],
[
2.6966267060136553,
1.1085772710805806,
0.16804079153492837
],
[
8.815584562550526,
7.446392987334259,
-0.00968608
],
[
1.5917274025505272,
-0.3077863126657414,
2.36494533
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"K",
"K",
"K",
"K",
"K",
"K",
"In",
"In",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.5555555555555556,
0.1111111111111111,
0.3333333333333333
] | [
[
4.9810395,
0.01955455,
0.0333464
],
[
0.01955455,
4.953293,
-0.06454428
],
[
0.0333464,
-0.06454428,
4.882148
]
] | -50.733435 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.0003062,
-0.0004224,
0.00034279
],
[
-0.00016733,
0.00049415,
-0.00034279
],
[
-0.00056556,
0.00109468,
-0.00081882
],
[
0.00056556,
-0.00109468,
0.00081882
],
[
0.00016733,
-0.00049415,
0.00034279
],
[
-0.0003062,
0.0004224,
-0.00034279
],
[
0.00040303,
-0.00078009,
0.00058351
],
[
-0.00040303,
0.00078009,
-0.00058351
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00014146,
0.00007308,
0
],
[
0.00014146,
0.00007308,
0
],
[
0.00167256,
0.003959,
-0.00182724
],
[
0.00419671,
-0.00092668,
0.00182724
],
[
-0.00419671,
0.00092668,
-0.00182724
],
[
-0.00167256,
-0.003959,
0.00182724
],
[
-0.00014146,
-0.00007308,
0
],
[
-0.00014146,
-0.00007308,
0
]
] | -0.000001 | 5.119222 | pbe | true | 493d8a47fc43d32f4ffca5b3022f3c0b_74_K6In2Au10 |
[
"Au",
"In",
"Mn"
] | 4 | A2BC | AuIn2Mn | Mn1 In2 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
4.89197456,
-0.12096142,
-0.07511936
],
[
3.68257633,
3.2225267,
-0.07511936
],
[
0.94380055,
0.34138919,
5.08627761
]
] | agm004251058 | [
[
2.3795878600000004,
0.8607386175,
1.2340097225
],
[
9.50026049121221,
3.436410656886376,
4.92365598555028
],
[
4.7772666687877905,
1.728021048113624,
2.4804023494497196
],
[
7.13876358,
2.5822158524999996,
3.7020291674999997
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Au",
"In",
"In",
"Mn"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
5.554511,
-0.14158738,
0.05735377
],
[
-0.14158738,
5.894727,
0.02074586
],
[
0.05735351,
0.02074577,
5.4148846
]
] | -17.409277 | [
0.022,
-0.036,
-0.036,
3.815
] | [
[
0,
0,
0
],
[
0.00023143,
0.00008371,
0.00009392
],
[
-0.00023143,
-0.00008371,
-0.00009392
],
[
0,
0,
0
]
] | 3.974646 | 2.692974 | pbe | true | 0a8220e4e5a36bf31acd35539e69242d_12_Mn1In2Au1 |
[
"Au",
"In",
"Ru"
] | 4 | A2BC | AuIn2Ru | In2 Ru1 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
9.24150893,
-0.02161891,
-0.01272816
],
[
8.70259859,
3.10978011,
-0.01272816
],
[
8.70259859,
1.49770766,
2.72539283
]
] | agm004060341 | [
[
20.10129822113801,
3.459411350031593,
2.0367331234715436
],
[
0.1396391322317829,
0.0240317413152554,
0.0141487202876389
],
[
6.42989388494102,
1.1065776767429305,
0.6514991077588764
],
[
13.29922819315625,
2.2887825677689104,
1.3475238404813064
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Au",
"In",
"In",
"Ru"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
6.918162,
0.04503623,
0.02651514
],
[
0.04503623,
6.6642246,
0.00456323
],
[
0.02651514,
0.00456323,
6.6591606
]
] | -16.895995 | [
0.023,
-0.006,
-0.011,
0.652
] | [
[
-0.00132336,
-0.00022775,
-0.00013409
],
[
-0.00063706,
-0.00010964,
-0.00006455
],
[
-0.00144637,
-0.00024892,
-0.00014655
],
[
0.00340678,
0.0005863,
0.00034519
]
] | 0.666641 | 3.721878 | pbe | true | 51da563ee44e573d93aad2b257b933eb_160_In2Ru1Au1 |
[
"Au",
"In",
"Sn"
] | 7 | A5BC | Au5InSn | In1 Sn1 Au5 | 3 | [
1,
1,
1
] | 3 | [
[
5.10679712,
1e-8,
2.23478771
],
[
2.31088869,
5.93837416,
1.67156137
],
[
0.16077758,
-0.11115682,
6.58486201
]
] | agm005749422 | [
[
2.655972387846416,
2.9136086727808808,
4.749679446437866
],
[
3.7778119998228226,
7.3976152e-9,
1.653209953226919
],
[
4.717910512773376,
1.3636912372299814,
3.743659907456022
],
[
5.317988130743293,
2.9136086779935724,
5.914605314112135
],
[
3.316136682866196,
4.463526113662131,
6.946919409985592
],
[
2.123259850232544,
0.9254938366196949,
6.440484086524658
],
[
3.5364827305022337,
4.901723509623115,
3.2110747551660976
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"In",
"Sn",
"Au",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.7142857142857143,
0.14285714285714285,
0.14285714285714285
] | [
[
5.041456,
0.00578137,
0.00555123
],
[
0.00578137,
5.0322533,
-0.01321197
],
[
0.00555123,
-0.01321197,
5.031201
]
] | -21.754876 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00416935,
0,
0.00182455
],
[
-0.00583345,
0,
-0.00255278
],
[
0.001301,
0.00070111,
0.00143257
],
[
0.00199282,
0,
0.00087208
],
[
0.0019351,
-0.00070111,
-0.00001643
],
[
-0.00298272,
-0.00337717,
0.00196286
],
[
-0.00058211,
0.00337717,
-0.00352287
]
] | 0 | 2.204221 | pbe | true | 149621c1c6a0b2db8ae43ca2c3904d7c_44_In1Sn1Au5 |
[
"Au",
"Ir",
"Th"
] | 19 | A12B6C | Au6IrTh12 | Th12 Ir1 Au6 | 3 | [
1,
1,
1
] | 3 | [
[
8.29847753,
0.18091722,
0.21673445
],
[
-1.07925105,
8.22998649,
0.21673444
],
[
-1.07925106,
-1.25740295,
8.13625155
]
] | agm003691624 | [
[
5.6505228609806615,
4.315666513763543,
3.8498305220574998
],
[
2.125175861080685,
6.042550045198648,
4.934146092106041
],
[
3.4091451973510085,
2.6729088128715732,
6.826995579988629
],
[
0.48945255901933776,
2.837834246236457,
4.719889917942501
],
[
4.014799558919314,
1.1109507148013527,
3.63557434789396
],
[
2.7308302226489913,
4.480591947128427,
1.7427248600113718
],
[
-0.14020718334914223,
0.049547366655308,
2.7656986361025573
],
[
6.069744870546312,
4.408894547474134,
8.204472105790543
],
[
3.4377401775552956,
6.880888974707845,
8.02675687191275
],
[
6.280182603349141,
7.103953393344692,
5.804021803897443
],
[
0.07023054945368687,
2.7446062125258663,
0.36524833420945807
],
[
2.7022352424447043,
0.27261178529215646,
0.5429635680872504
],
[
0,
0,
0
],
[
4.345539041921978,
6.8894119802722,
2.7931353957939993
],
[
5.2992264634512125,
2.6281951856119035,
1.2920791308444137
],
[
-0.011006311739404414,
5.35950621343442,
2.816780355416351
],
[
1.7944363780780226,
0.2640887797277995,
5.776585044206001
],
[
0.8407489565487871,
4.5253055743880966,
7.277641309155587
],
[
6.150981731739403,
1.79399454656558,
5.75294008458365
]
] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Th",
"Th",
"Th",
"Th",
"Th",
"Th",
"Th",
"Th",
"Th",
"Th",
"Th",
"Th",
"Ir",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.3157894736842105,
0.05263157894736842,
0.631578947368421
] | [
[
2.012291,
0.06909555,
0.08277481
],
[
0.06909556,
2.0334861,
0.09643843
],
[
0.0827748,
0.09643844,
2.0685158
]
] | -122.546335 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00369883,
0.00102715,
-0.00130967
],
[
-0.00201587,
0.0034329,
0.00077658
],
[
0.00045452,
-0.00196973,
0.00351642
],
[
-0.00369883,
-0.00102715,
0.00130967
],
[
0.00201587,
-0.0034329,
-0.00077658
],
[
-0.00045452,
0.00196973,
-0.00351642
],
[
-0.00056684,
0.00299355,
-0.00157786
],
[
-0.00304488,
0.00153344,
0.0003867
],
[
0.00197733,
0.00087675,
-0.00266341
],
[
0.00056684,
-0.00299355,
0.00157786
],
[
0.00304488,
-0.00153344,
-0.0003867
],
[
-0.00197733,
-0.00087675,
0.00266341
],
[
0,
0,
0
],
[
0.00011085,
-0.00124034,
0.00262299
],
[
-0.00275322,
-0.00053443,
0.00075166
],
[
0.00124281,
-0.0025948,
-0.00039151
],
[
-0.00011085,
0.00124034,
-0.00262299
],
[
0.00275322,
0.00053443,
-0.00075166
],
[
-0.00124281,
0.0025948,
0.00039151
]
] | 0.000116 | 24.849812 | pbe | true | 582a8b45e21db513104a53247c661820_148_Th12Ir1Au6 |
[
"Au",
"La",
"Zn"
] | 16 | A2BC | Au2LaZn | La4 Zn4 Au8 | 3 | [
1,
1,
1
] | 3 | [
[
5.77258607,
0,
0
],
[
0,
7.35780051,
0
],
[
0,
0,
8.18989559
]
] | agm005617764 | [
[
2.049599170386975,
1.8394501275,
0.4028612097689678
],
[
4.935892205386975,
5.5183503824999995,
3.6920865852310327
],
[
3.722986899613025,
5.5183503824999995,
7.787034380231033
],
[
0.8366938646130249,
1.8394501275,
4.4978090047689685
],
[
3.687797561285469,
1.8394501275,
3.1834131529236034
],
[
0.801504526285469,
5.5183503824999995,
0.911534642076397
],
[
2.084788508714531,
5.5183503824999995,
5.0064824370763965
],
[
4.971081543714531,
1.8394501275,
7.278360947923605
],
[
5.175818084762664,
0.3959310447116406,
1.4907958016865654
],
[
2.289525049762664,
6.961869465288359,
2.604151993313435
],
[
0.5967679852373362,
4.074831299711641,
6.699099788313435
],
[
3.483061020237336,
3.282969210288359,
5.585743596686566
],
[
0.5967679852373362,
6.961869465288359,
6.699099788313435
],
[
3.483061020237336,
0.3959310447116406,
5.585743596686566
],
[
5.175818084762664,
3.282969210288359,
1.4907958016865654
],
[
2.289525049762664,
4.074831299711641,
2.604151993313435
]
] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"La",
"La",
"La",
"La",
"Zn",
"Zn",
"Zn",
"Zn",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
3.6647801,
0,
0
],
[
0,
3.9329581,
0
],
[
0,
0,
3.997191
]
] | -61.486374 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00627826,
0,
-0.00096608
],
[
0.00627826,
0,
0.00096608
],
[
-0.00627826,
0,
0.00096608
],
[
-0.00627826,
0,
-0.00096608
],
[
0.00038075,
0,
0.00091494
],
[
0.00038075,
0,
-0.00091494
],
[
-0.00038075,
0,
-0.00091494
],
[
-0.00038075,
0,
0.00091494
],
[
0.00198858,
0.00034208,
-0.00186409
],
[
0.00198858,
-0.00034208,
0.00186409
],
[
-0.00198858,
0.00034208,
0.00186409
],
[
-0.00198858,
-0.00034208,
-0.00186409
],
[
-0.00198858,
-0.00034208,
0.00186409
],
[
-0.00198858,
0.00034208,
-0.00186409
],
[
0.00198858,
-0.00034208,
-0.00186409
],
[
0.00198858,
0.00034208,
0.00186409
]
] | -0.000001 | 9.167104 | pbe | true | 43cbf5efa5a84128083971c8b3b3e5ff_62_La4Zn4Au8 |
[
"Au",
"Mg",
"Tm"
] | 6 | A4BC | Au4MgTm | Tm1 Mg1 Au4 | 3 | [
1,
1,
1
] | 3 | [
[
5.04667391,
0.5543986,
0.01180158
],
[
0.91874761,
3.51821156,
-0.00430505
],
[
-0.01984966,
0.01352668,
7.19728893
]
] | agm003751727 | [
[
1.3458186993282488,
2.937353261923297,
7.181498466792834
],
[
2.550080540000546,
2.6138784207587538,
3.588145271276214
],
[
2.7948272131152927,
0.6664004308935436,
1.442095994647468
],
[
2.7824464365550052,
0.6744664600146064,
5.739885151508427
],
[
5.216739466905707,
1.9216419200369292,
4.983163313466021
],
[
5.225429100397241,
1.9164259085940576,
2.2060163533259707
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Tm",
"Mg",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
5.3069186,
-0.17654662,
0.00542002
],
[
-0.17654653,
4.5032372,
0.00795419
],
[
0.00542001,
0.00795409,
5.218109
]
] | -22.854246 | [
0,
0,
0,
0,
0,
0
] | [
[
-0.00498516,
-0.00199343,
0.00020758
],
[
0.00818498,
0.01232271,
0.00046495
],
[
-0.00340377,
-0.00162455,
-0.00143192
],
[
-0.0027442,
-0.00160219,
0.0021397
],
[
0.00209577,
-0.00371019,
-0.0047844
],
[
0.00085238,
-0.00339235,
0.00340409
]
] | 0 | 2.117105 | pbe | true | cb7dcbe98565ce989c599ad5b8302a46_38_Tm1Mg1Au4 |
[
"Au",
"N",
"Ni"
] | 10 | A2B2C | Au2N2Ni | Ni2 Au4 N4 | 3 | [
1,
1,
1
] | 3 | [
[
5.51903943,
0,
0
],
[
0,
5.51903943,
0
],
[
0,
0,
4.20544203
]
] | agm002998372 | [
[
0,
0,
0
],
[
2.759519715,
2.759519715,
0
],
[
0.9989833903461525,
3.758503105346153,
2.102721015
],
[
3.758503105346153,
4.520056039653848,
2.102721015
],
[
4.520056039653848,
1.7605363246538477,
2.102721015
],
[
1.7605363246538477,
0.9989833903461525,
2.102721015
],
[
1.1314233932151023,
3.8909431082151027,
0
],
[
3.8909431082151027,
4.387616036784897,
0
],
[
4.387616036784897,
1.6280963217848976,
0
],
[
1.6280963217848976,
1.1314233932151023,
0
]
] | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Ni",
"Ni",
"Au",
"Au",
"Au",
"Au",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
-0.82897544,
0,
0
],
[
0,
-0.82897544,
0
],
[
0,
0,
-1.8587345
]
] | -48.404487 | [
0.187,
0.183,
0.045,
0.054,
0.045,
0.054,
0.393,
0.416,
0.393,
0.416
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01037051,
-0.01037051,
0
],
[
-0.01037051,
0.01037051,
0
],
[
0.01037051,
0.01037051,
0
],
[
0.01037051,
-0.01037051,
0
],
[
-0.00068375,
-0.00068375,
0
],
[
-0.00068375,
0.00068375,
0
],
[
0.00068375,
0.00068375,
0
],
[
0.00068375,
-0.00068375,
0
]
] | 2.720447 | 4.816545 | pbe | true | 993769b4e8983f7f0eb7988617efa90a_127_Ni2Au4N4 |
[
"Au",
"Nd",
"Zn"
] | 10 | A3BC | Au3NdZn | Nd2 Zn2 Au6 | 3 | [
1,
1,
1
] | 3 | [
[
5.4243288,
-0.00002045,
0.59534214
],
[
0.00291449,
6.60470887,
-0.02676807
],
[
-0.64531383,
-3.32645906,
5.87852259
]
] | agm003712679 | [
[
0.9172547014838865,
0.004275391454435481,
4.140074239244208
],
[
3.864674758516113,
3.2739539685455643,
2.307022420755793
],
[
0,
0,
0
],
[
2.7121644,
-0.000010225,
0.29767107
],
[
3.5568266206443733,
1.3975343144008912,
5.100854811841845
],
[
3.557649758428993,
-1.459420962210116,
5.093434699738956
],
[
0.9606666621884542,
3.3091447481077076,
3.759209694488099
],
[
3.8212627978115448,
-0.03091538810770734,
2.6878869655119013
],
[
1.2242797015710067,
4.737650322210116,
1.353661960261044
],
[
1.2251028393556254,
1.880695045599108,
1.3462418481581546
]
] | [{"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Nd",
"Nd",
"Zn",
"Zn",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
4.2926345,
-0.00246544,
0.01227367
],
[
-0.00246517,
4.382989,
0.02053915
],
[
0.01227367,
0.02053928,
4.215642
]
] | -37.160418 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00079493,
0.00023794,
-0.00340289
],
[
-0.00079493,
-0.00023794,
0.00340289
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00054501,
-0.00590119,
-0.00076618
],
[
0.00030254,
0.00362903,
0.0004832
],
[
-0.00097008,
-0.00074596,
-0.00274653
],
[
0.00097008,
0.00074596,
0.00274653
],
[
-0.00030254,
-0.00362903,
-0.0004832
],
[
-0.00054501,
0.00590119,
0.00076618
]
] | 0.000008 | 3.638025 | pbe | true | 8e0a4c3b6575adf31a94000c2b566144_11_Nd2Zn2Au6 |
[
"Au",
"Nd",
"Sn"
] | 20 | A6B3C | AuNd6Sn3 | Nd12 Sn6 Au2 | 3 | [
1,
1,
1
] | 3 | [
[
7.35337559,
0,
0
],
[
0,
9.4723743,
-0.29471574
],
[
0,
-2.40104601,
9.16775383
]
] | agm003574852 | [
[
0.6342555579921594,
5.698955201425972,
5.948267613514063
],
[
4.310943352992159,
4.526553851404654,
6.882607661180045
],
[
1.673764836468706,
2.3935746181613653,
7.958736416417001
],
[
5.3504526314687055,
7.223923030701659,
4.109211707208731
],
[
2.1187872298864434,
8.971989185849578,
0.10406395382938104
],
[
5.610218712898605,
1.1088716782223154,
6.370540520703076
],
[
1.933530917898605,
5.962456611777685,
2.502497569296924
],
[
5.795475024886443,
-1.900660895849577,
8.76897413617062
],
[
1.673764836468706,
-0.1525947407016582,
4.763826382791271
],
[
5.3504526314687055,
4.6777536718386346,
0.9143016735829989
],
[
0.6342555579921594,
2.544774438595346,
1.990430428819955
],
[
4.310943352992159,
1.372373088574028,
2.924770476485937
],
[
3.3348474531248513,
7.566567783136015,
6.4503211921339245
],
[
7.011535248124852,
4.599189650659122,
8.815160012637705
],
[
2.1992187462248873,
3.0828014457667274,
4.797425961373023
],
[
5.875906541224887,
3.9885268442332733,
4.075612128626979
],
[
7.011535248124852,
-0.49523949313601495,
2.4227168978660765
],
[
3.3348474531248513,
2.4721386393408786,
0.05787807736229549
],
[
0.7385056138054397,
-0.48686364965811757,
7.642254701420273
],
[
4.41519340880544,
7.558191939658118,
1.2307833885797275
]
] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.1,
0.6,
0.3
] | [
[
1.7178528,
0,
0
],
[
0,
1.7307168,
0.00332791
],
[
0,
0.00332791,
1.7322404
]
] | -97.655859 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00032148,
0.00112409,
-0.00121235
],
[
0.00032148,
-0.00143261,
0.00082521
],
[
0.00176456,
0.00063404,
-0.00112335
],
[
0.00176456,
-0.00123651,
0.00036738
],
[
0.00586036,
-0.00013578,
0.00010821
],
[
-0.00056302,
-0.00095458,
0.00076075
],
[
-0.00056302,
0.00095458,
-0.00076075
],
[
0.00586036,
0.00013578,
-0.00010821
],
[
0.00176456,
0.00123651,
-0.00036738
],
[
0.00176456,
-0.00063404,
0.00112335
],
[
0.00032148,
0.00143261,
-0.00082521
],
[
0.00032148,
-0.00112409,
0.00121235
],
[
-0.00407488,
0.00464817,
-0.00257355
],
[
-0.00407488,
-0.0035459,
0.00395668
],
[
-0.00066706,
0.00186101,
-0.00148313
],
[
-0.00066706,
-0.00186101,
0.00148313
],
[
-0.00407488,
-0.00464817,
0.00257355
],
[
-0.00407488,
0.0035459,
-0.00395668
],
[
-0.00065262,
0.0008486,
-0.00067629
],
[
-0.00065262,
-0.0008486,
0.00067629
]
] | 0 | 21.204838 | pbe | true | d5b6aee0ee4d3aa3bafed662c31c273e_36_Nd12Sn6Au2 |
[
"Au",
"Ni",
"Pu"
] | 4 | A2BC | Au2NiPu | Pu1 Ni1 Au2 | 3 | [
1,
1,
1
] | 3 | [
[
4.56949165,
-0.00079135,
-0.00027217
],
[
2.2837368,
5.17651841,
0.01309572
],
[
2.2837368,
4.08947088,
3.17375839
]
] | agm002296146 | [
[
6.85270118129032,
6.948899107615568,
2.3899366794542463
],
[
4.5686578503980595,
4.328624267161112,
1.4887448712511702
],
[
4.569288597406817,
0.3031787242678893,
0.1042723368432051
],
[
2.2842278793650177,
2.316294112593798,
0.7966436372669374
]
] | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Ni",
"Au",
"Au",
"Pu"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-2.6173074,
0.05283935,
0.01817305
],
[
0.05283933,
-4.5602174,
-0.42647597
],
[
0.01817305,
-0.42647597,
-3.4668882
]
] | -27.338145 | [
-0.12,
0.026,
0.026,
5.249
] | [
[
0.00001991,
-0.00001259,
-0.00000433
],
[
0.00057364,
-0.01458234,
-0.00501531
],
[
-0.00056498,
0.01457338,
0.00501223
],
[
-0.00002858,
0.00002155,
0.00000741
]
] | 5.449725 | 12.112234 | pbe | true | 100faea6c090a4c6f5e8a8f6e55f4d5b_71_Pu1Ni1Au2 |
[
"Au",
"Ni",
"Y"
] | 16 | A5B2C | AuNi2Y5 | Y10 Ni4 Au2 | 3 | [
1,
1,
1
] | 3 | [
[
6.90459642,
0,
-3.25933271
],
[
-1.53857686,
6.73099081,
-3.25933276
],
[
-0.21887456,
-0.27454974,
8.47937722
]
] | agm005916522 | [
[
2.3855973388463405,
4.503062314254412,
2.141984636991115
],
[
3.9719075163976063,
6.492886914144886,
-3.4406056307120645
],
[
0,
0,
0
],
[
2.68300978,
3.365495405,
-3.259332735
],
[
1.175237483602393,
-0.03644584414488633,
5.401317380712065
],
[
4.359178640872285,
1.1375669092544116,
3.203161432452298
],
[
-0.7983438184235508,
3.329049560855114,
4.340140585250882
],
[
0.7879663591277152,
5.318874160745588,
-1.2424496824522973
],
[
5.94548881842355,
3.127391509144886,
-2.3794288352508817
],
[
2.761547661153659,
1.9533787557455882,
-0.1812728869911141
],
[
0.06675350673556646,
2.2499546051973645,
6.849710846247157
],
[
4.122743950890763,
0.8409977907934453,
-2.444132081577481
],
[
1.0243926059359572,
5.615450010197364,
4.404843831577431
],
[
5.080383050091153,
4.2064931957934455,
-4.888999096247206
],
[
3.9150773899999995,
4.9109682375,
-0.6493104924999997
],
[
1.2320676099999999,
1.5454728325,
2.6100222425
]
] | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Ni",
"Ni",
"Ni",
"Ni",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.125,
0.25,
0.625
] | [
[
-2.0795913,
0.10995095,
0.18568702
],
[
0.10995095,
-2.0293262,
0.2329207
],
[
0.18568702,
0.2329207,
-1.7738844
]
] | -101.483181 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00265577,
-0.00036946,
0.00180468
],
[
0.00095196,
-0.00250667,
-0.00180468
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00095196,
0.00250667,
0.00180468
],
[
-0.00029453,
-0.00036946,
0.00319738
],
[
0.00199834,
0.00250667,
0.00041198
],
[
0.00029453,
0.00036946,
-0.00319738
],
[
-0.00199834,
-0.00250667,
-0.00041198
],
[
-0.00265577,
0.00036946,
-0.00180468
],
[
-0.00108254,
0.00086301,
0
],
[
-0.000688,
-0.00086301,
0.00083579
],
[
0.000688,
0.00086301,
-0.00083579
],
[
0.00108254,
-0.00086301,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000853 | 17.857811 | pbe | true | 5c4dc631cf66964e63ec06c3a11de85e_140_Y10Ni4Au2 |
[
"Au",
"P",
"Tl"
] | 6 | A4BC | Au4PTl | Tl1 P1 Au4 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.95543076,
3.95543076
],
[
3.95543076,
0,
3.95543076
],
[
3.95543076,
3.95543076,
0
]
] | agm005471932 | [
[
0,
0,
0
],
[
5.93314614,
5.93314614,
5.93314614
],
[
2.9686915196064407,
4.942170039947866,
4.942170039947866
],
[
4.942170039947866,
4.942170039947866,
2.9686915196064407
],
[
4.942170039947866,
2.9686915196064407,
4.942170039947866
],
[
2.9686915196064407,
2.9686915196064407,
2.9686915196064407
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Tl",
"P",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
6.1590686,
0,
0
],
[
0,
6.1590686,
0
],
[
0,
0,
6.1590686
]
] | -19.110871 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00091465,
0.00091465,
0.00091465
],
[
0.00091465,
0.00091465,
-0.00091465
],
[
0.00091465,
-0.00091465,
0.00091465
],
[
-0.00091465,
-0.00091465,
-0.00091465
]
] | -0.000004 | 1.999694 | pbe | true | 12bda3d9f0eb095ed3b4afbfcbf6e4ac_216_Tl1P1Au4 |
[
"Au",
"Pm",
"Zn"
] | 10 | A2B2C | Au2Pm2Zn | Pm4 Zn2 Au4 | 3 | [
1,
1,
1
] | 3 | [
[
5.98147223,
0,
0
],
[
0,
6.92829643,
0
],
[
-2.99073611,
-3.46414822,
6.18923766
]
] | agm003391962 | [
[
2.9907390793406394,
2.1557757695973896,
4.347178860733963
],
[
-0.0000029593406393592287,
1.3083724404026105,
1.842058799266037
],
[
2.9907331556593606,
5.619924055904125,
1.842058799266037
],
[
0.000002964340639217819,
-2.155775845904125,
4.347178860733963
],
[
4.486104172499999,
3.464148215,
0
],
[
1.4953680575,
3.464148215,
0
],
[
-0.000003016760518847727,
1.7717306677793803,
4.806508924989253
],
[
2.9907391367605185,
1.6924175422206196,
1.3827287350107462
],
[
0.0000030217605190113715,
5.2358788855452945,
1.3827287350107462
],
[
2.9907330982394806,
-1.7717306755452946,
4.806508924989253
]
] | [{"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Pm",
"Pm",
"Pm",
"Pm",
"Zn",
"Zn",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
2.536892,
0,
0
],
[
0,
2.9436793,
0
],
[
0,
0,
2.2481797
]
] | -40.603367 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00405019,
0.00448551
],
[
0,
0.00405019,
-0.00448551
],
[
0,
-0.00405019,
-0.00448551
],
[
0,
0.00405019,
0.00448551
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00252375,
-0.00138544
],
[
0,
-0.00252375,
0.00138544
],
[
0,
0.00252375,
0.00138544
],
[
0,
-0.00252375,
-0.00138544
]
] | -0.000003 | 6.715527 | pbe | true | 7f323157af2505969168b95ba8f67a50_72_Pm4Zn2Au4 |
[
"Au",
"Pu",
"Sr"
] | 9 | A6B2C | Au6PuSr2 | Sr2 Pu1 Au6 | 3 | [
1,
1,
1
] | 3 | [
[
3.69407418,
0,
1e-8
],
[
0,
7.21986994,
-4.16838666
],
[
-0.00000101,
-0.00000597,
8.33678996
]
] | agm005618945 | [
[
0.00000302074152,
2.406616926714,
4.168393584935591
],
[
3.6940701492594896,
4.81324704329197,
0.0000013882744500351063
],
[
-0.00000100999899,
-0.000005969994029999999,
8.33678162321004
],
[
1.8470367552959182,
2.392599240463755,
1.381363756512934
],
[
1.8470401087792718,
4.827264729542215,
2.787031216697116
],
[
1.8470401087792718,
7.219865948405344,
1.4056646427434576
],
[
1.84703608000101,
4.8272627511428405,
5.549761542163699
],
[
1.8470360799999999,
2.3925952488631292,
6.955423391046342
],
[
1.8470367552959182,
-0.0000019783993745999996,
2.762730330466593
]
] | [{"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Sr",
"Sr",
"Pu",
"Au",
"Au",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.1111111111111111,
0.2222222222222222
] | [
[
5.4574986,
-3.6e-7,
-6.3e-7
],
[
-3.6e-7,
5.2727933,
0.0000023
],
[
-6.3e-7,
0.0000023,
5.2728004
]
] | -42.935666 | [
-0.005,
-0.005,
-5.433,
-0.003,
-0.003,
-0.003,
-0.003,
-0.003,
-0.003
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00587759,
0.00339344
],
[
0,
-0.00587759,
-0.00339344
],
[
0,
0,
-0.00678686
],
[
0,
-0.00587759,
0.00339342
],
[
0,
0.00587759,
-0.00339342
],
[
0,
0,
0.00678686
]
] | -5.816058 | 16.697355 | pbe | true | 4f148c9c51780c476f2989b94c33ac77_191_Sr2Pu1Au6 |
[
"Au",
"Sb",
"Ti"
] | 10 | A2B2C | Au2Sb2Ti | Ti2 Sb4 Au4 | 3 | [
1,
1,
1
] | 3 | [
[
7.42762228,
0,
0
],
[
0,
7.42762228,
0
],
[
0,
0,
3.92403984
]
] | agm003024850 | [
[
1.3252701628789738,
5.039081302878974,
1.96201992
],
[
5.039081302878974,
6.1023521171210255,
1.96201992
],
[
6.1023521171210255,
2.3885409771210258,
1.96201992
],
[
2.3885409771210258,
1.3252701628789738,
1.96201992
],
[
2.7363633816019903,
6.45017452160199,
0
],
[
6.45017452160199,
4.69125889839801,
0
],
[
4.69125889839801,
0.9774477583980095,
0
],
[
0.9774477583980095,
2.7363633816019903,
0
],
[
0,
0,
0
],
[
3.71381114,
3.71381114,
0
]
] | [{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Sb",
"Sb",
"Sb",
"Sb",
"Au",
"Au",
"Au",
"Au",
"Ti",
"Ti"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
3.3304362,
0,
0
],
[
0,
3.3304362,
0
],
[
0,
0,
1.7609034
]
] | -45.197171 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00519058,
-0.00519058,
0
],
[
-0.00519058,
0.00519058,
0
],
[
0.00519058,
0.00519058,
0
],
[
0.00519058,
-0.00519058,
0
],
[
-0.00076206,
-0.00076206,
0
],
[
-0.00076206,
0.00076206,
0
],
[
0.00076206,
0.00076206,
0
],
[
0.00076206,
-0.00076206,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000044 | 5.520522 | pbe | true | a28f271e7f5e74d9644f5a830494a233_127_Ti2Sb4Au4 |
[
"Au",
"Sb",
"Tl"
] | 11 | A5B4C2 | Au5Sb4Tl2 | Tl2 Sb4 Au5 | 3 | [
1,
1,
1
] | 3 | [
[
4.29095381,
-0.00059887,
-0.64335749
],
[
-0.19188046,
5.88763863,
-1.27018538
],
[
-0.39390733,
-0.14237968,
12.00266092
]
] | agm005683481 | [
[
1.40479137172068,
2.195565697462517,
9.37047159713279
],
[
2.30037464827932,
3.5490943825374823,
0.7186464528672097
],
[
0.9068017949572744,
1.4555254490885106,
6.054468226942264
],
[
3.470260794157121,
5.111808758485631,
8.52452322844068
],
[
2.798364225042726,
4.289134630911489,
4.034649823057736
],
[
0.23490522584287934,
0.6328513215143694,
1.564594821559321
],
[
3.1791852014519466,
3.1563671261571375,
6.579368226305823
],
[
0.5259808185480542,
2.588292953842862,
3.5097498236941784
],
[
3.2954920783352373,
0.3521633085084435,
7.351122130262644
],
[
2.145476905,
-0.000299435,
-0.321678745
],
[
0.4096739416647627,
5.3924967714915555,
2.737995919737357
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Tl",
"Tl",
"Sb",
"Sb",
"Sb",
"Sb",
"Au",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.45454545454545453,
0.36363636363636365,
0.18181818181818182
] | [
[
2.847799,
-0.0012015,
0.02719496
],
[
-0.0012047,
2.9931476,
-0.00057567
],
[
0.02719495,
-0.00055427,
3.0248148
]
] | -38.02312 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00012622,
-0.00021306,
-0.0008421
],
[
0.00012622,
0.00021306,
0.0008421
],
[
-0.000183,
0.00065133,
-0.00121936
],
[
-0.0005512,
0.00324939,
-0.00367075
],
[
0.000183,
-0.00065133,
0.00121936
],
[
0.0005512,
-0.00324939,
0.00367075
],
[
-0.00001573,
0.00326968,
-0.00009965
],
[
0.00001573,
-0.00326968,
0.00009965
],
[
-0.00025009,
-0.0037757,
-0.00167389
],
[
0,
0,
0
],
[
0.00025009,
0.0037757,
0.00167389
]
] | 0 | 3.893885 | pbe | true | b157b38a66607fb745a2a1e924de4ec5_12_Tl2Sb4Au5 |
[
"Au",
"Sc",
"Ta"
] | 4 | A2BC | AuSc2Ta | Sc2 Ta1 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
3.16008736,
0.03271114,
0
],
[
-0.0318213,
3.16009645,
0
],
[
0,
0,
8.00781398
]
] | agm004159032 | [
[
1.56413303,
1.596403795,
6.0058604849999995
],
[
0,
0,
7.912079442775143
],
[
0,
0,
4.099641527224857
],
[
1.56413303,
1.596403795,
2.001953495
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Au",
"Sc",
"Sc",
"Ta"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
4.7966805,
-0.0605074,
0
],
[
-0.0605074,
4.794209,
0
],
[
0,
0,
5.127993
]
] | -28.985639 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
-0.0019612
],
[
0,
0,
0.0019612
],
[
0,
0,
0
]
] | 0.000001 | 3.626659 | pbe | true | d3bdd70cde3a232453d18d7afd1b2c52_123_Sc2Ta1Au1 |
[
"Au",
"Sn",
"Tc"
] | 8 | A2BC | AuSnTc2 | Tc4 Sn2 Au2 | 3 | [
1,
1,
1
] | 3 | [
[
7.49205738,
0,
0
],
[
0,
7.49205738,
0
],
[
3.74602869,
3.74602869,
2.67924836
]
] | agm002896060 | [
[
0,
0,
0
],
[
7.49205738,
3.74602869,
1.33962418
],
[
3.74602869,
3.74602869,
0
],
[
3.74602869,
7.49205738,
1.33962418
],
[
5.597624291838613,
1.873014345,
0.66981209
],
[
1.894433088161387,
5.619043035,
0.66981209
],
[
5.619043035000001,
5.640461778161387,
2.00943627
],
[
9.365071725,
9.343652981838613,
2.00943627
]
] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Au",
"Au",
"Sn",
"Sn",
"Tc",
"Tc",
"Tc",
"Tc"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
6.2338557,
0,
0
],
[
0,
6.2338557,
0
],
[
0,
0,
10.491554
]
] | -50.018822 | [
0.028,
0.027,
-0.011,
-0.013,
1.067,
1.072,
1.079,
1.08
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01976014,
0,
0
],
[
0.01976014,
0,
0
],
[
0,
0.01976014,
0
],
[
0,
-0.01976014,
0
]
] | 4.765386 | 7.177095 | pbe | true | b18ab65ee57f18046376a38f2e0c6a23_122_Tc4Sn2Au2 |
[
"Au",
"Sn",
"Tl"
] | 6 | ABC | AuSnTl | Tl2 Sn2 Au2 | 3 | [
1,
1,
1
] | 3 | [
[
4.42051657,
0.12765307,
0.01778915
],
[
-2.44011788,
6.32502397,
0.19125193
],
[
-2.008881,
-6.58533488,
5.57043174
]
] | agm003147136 | [
[
1.202582079955382,
-3.6972748143018257,
4.759993953788599
],
[
1.0068335582548535,
1.724563899863415,
2.0100292036057663
],
[
-1.1046735693850418,
-1.0509229332245387,
3.376419983501174
],
[
0.8899747937079341,
5.468053460855769,
0.6951545734115864
],
[
1.143739101173465,
-2.0075415486496975,
1.9147368064077892
],
[
-3.353201688019031,
-0.09329179859993697,
4.8376859898924325
]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Tl",
"Tl",
"Au",
"Au",
"Sn",
"Sn"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
5.551268,
0.784068,
0.48998693
],
[
0.7840682,
5.069553,
-0.06581997
],
[
0.48998728,
-0.06582075,
5.897145
]
] | -19.738901 | [
0,
0,
0,
0,
0,
0
] | [
[
0.00317978,
-0.00200482,
-0.00426005
],
[
-0.00356223,
0.00102034,
0.00486585
],
[
0.00003511,
-0.00008053,
-0.001743
],
[
-0.00000103,
-0.00032116,
0.00176258
],
[
-0.01197573,
0.0290423,
-0.00220822
],
[
0.0123241,
-0.02765612,
0.00158282
]
] | 0 | 2.3275 | pbe | true | 7cd7c37d788bf7d9a4bb6426c2d65ca3_2_Tl2Sn2Au2 |
[
"Au",
"Sn",
"Y"
] | 6 | A4BC | Au4SnY | Y1 Sn1 Au4 | 3 | [
1,
1,
1
] | 3 | [
[
5.64116363,
0,
0
],
[
2.82058182,
4.88539101,
0
],
[
2.82058182,
1.62846367,
4.60599082
]
] | agm001187502 | [
[
2.8205818175,
1.62846367,
1.151497705
],
[
5.641166426127068,
3.2569256952516934,
0.5772311524656923
],
[
5.641166426127068,
1.6298606475593094,
2.8782486118278596
],
[
7.050246093676105,
4.070458219097885,
2.8782486118278596
],
[
4.232086763573736,
4.070458219097885,
2.8782486118278596
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Au",
"Au",
"Au",
"Au",
"Sn"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
5.8416805,
0,
0
],
[
0,
5.8416805,
0
],
[
0,
0,
5.8416805
]
] | -25.895844 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0.00169566
],
[
0,
0.00159869,
-0.00056522
],
[
-0.0013845,
-0.00079934,
-0.00056522
],
[
0.0013845,
-0.00079934,
-0.00056522
],
[
0,
0,
0
]
] | -0 | 3.599224 | pbe | true | 4e74295f808d507f5539a7f0f20be4d6_216_Y1Sn1Au4 |
[
"Au",
"Sn",
"Zn"
] | 4 | A2BC | AuSnZn2 | Zn2 Sn1 Au1 | 3 | [
1,
1,
1
] | 3 | [
[
4.37598665,
0,
0
],
[
2.18799332,
3.7897156,
0
],
[
2.18799332,
1.26323853,
4.87975344
]
] | agm001940049 | [
[
2.187995532647639,
1.2632398086453012,
0.818262919512432
],
[
6.563977757352361,
3.789714321354699,
4.061490520487568
],
[
0,
0,
0
],
[
4.375986645,
2.526477065,
2.43987672
]
] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}] | [
"Zn",
"Zn",
"Au",
"Sn"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
4.728973,
0,
0
],
[
0,
4.728973,
0
],
[
0,
0,
4.62898
]
] | -9.865822 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.0041188
],
[
0,
0,
0.0041188
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 | 1.168699 | pbe | true | 2ad4ccd14b2c37cfc989be05f9644dbf_166_Zn2Sn1Au1 |
[
"Au",
"Te",
"V"
] | 11 | A8B2C | Au2Te8V | V1 Te8 Au2 | 3 | [
1,
1,
1
] | 3 | [
[
5.81574126,
0.17684674,
0.13418405
],
[
0.18023663,
7.90836907,
0.71294458
],
[
0.18023663,
2.81605913,
7.42431157
]
] | agm003515598 | [
[
0,
0,
0
],
[
1.782317704144607,
4.6882065443261505,
6.238282186836164
],
[
4.393896815855392,
3.6310270009108803,
5.436137719388425
],
[
1.495875570829283,
8.840250141358375,
6.707619136995383
],
[
4.680338949170717,
2.061024798641625,
1.5638210630046174
],
[
1.782317704144607,
7.270247939089121,
2.835302480611576
],
[
4.393896815855392,
6.213068395673849,
2.0331580131638365
],
[
4.9791228738831,
6.720854431670003,
5.09950861966127
],
[
1.197091646116901,
4.1804205083299975,
3.171931580338731
],
[
4.3264395501348645,
8.815267379826292,
6.688663241874622
],
[
1.8497749698651358,
2.0860075601737083,
1.582776958125379
]
] | [{"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
"V",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.7272727272727273,
0.09090909090909091
] | [
[
0.9792023,
-0.00509522,
-0.00386605
],
[
-0.00509528,
1.1002252,
-0.04194378
],
[
-0.00386609,
-0.04194378,
1.1236795
]
] | -40.446654 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.0024429,
-0.00300427,
0.0005493
],
[
0.0024429,
0.00027993,
0.00304122
],
[
-0.00074222,
0.00080038,
0.0006073
],
[
0.00074222,
-0.00080038,
-0.0006073
],
[
-0.0024429,
-0.00027993,
-0.00304122
],
[
0.0024429,
0.00300427,
-0.0005493
],
[
-0.00406273,
0.00013766,
0.00010445
],
[
0.00406273,
-0.00013766,
-0.00010445
],
[
-0.00024757,
-0.00002115,
-0.00001604
],
[
0.00024757,
0.00002115,
0.00001604
]
] | -0.00009 | 5.025233 | pbe | true | 6bb0c8c109750a5ea55003b897885fb1_12_V1Te8Au2 |
[
"Au",
"Y",
"Zn"
] | 6 | A4BC | Au4YZn | Y1 Zn1 Au4 | 3 | [
1,
1,
1
] | 3 | [
[
5.54899445,
0,
0
],
[
2.77449723,
4.80557016,
0
],
[
2.77449723,
1.60185673,
4.530735
]
] | agm002325951 | [
[
0,
0,
0
],
[
2.7744972275,
1.6018567225,
1.13268375
],
[
4.165368948692974,
4.002549973593222,
2.83023022594455
],
[
5.548994426008293,
3.203713425241227,
0.570779276859
],
[
5.548994426008293,
1.606040343498061,
2.83023022594455
],
[
6.932619908310554,
4.002549973593222,
2.83023022594455
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Zn",
"Au",
"Au",
"Au",
"Au"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
3.719485,
0,
0
],
[
0,
3.719485,
1e-8
],
[
0,
1e-8,
3.7194853
]
] | -23.012827 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00744611,
0.00429901,
0.00303986
],
[
0,
0,
-0.00911958
],
[
0,
-0.00859802,
0.00303986
],
[
0.00744611,
0.00429901,
0.00303986
]
] | 0 | 4.384085 | pbe | true | 62728a3ab8e9fd1ff53e97b25f89520b_216_Y1Zn1Au4 |
[
"B",
"Ba",
"Nb"
] | 10 | A2B2C | BBa2Nb2 | Ba4 Nb4 B2 | 3 | [
1,
1,
1
] | 3 | [
[
6.35720084,
0,
0
],
[
0,
6.35720084,
0
],
[
0,
0,
5.93429199
]
] | agm002959681 | [
[
2.1758258581637606,
5.3544262781637615,
0
],
[
5.3544262781637615,
4.181374981836239,
0
],
[
4.181374981836239,
1.0027745618362394,
0
],
[
1.0027745618362394,
2.1758258581637606,
0
],
[
0,
0,
0
],
[
3.17860042,
3.17860042,
0
],
[
1.1482167005300365,
4.326817120530037,
2.967145995
],
[
4.326817120530037,
5.208984139469964,
2.967145995
],
[
5.208984139469964,
2.0303837194699637,
2.967145995
],
[
2.0303837194699637,
1.1482167005300365,
2.967145995
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Nb",
"Nb",
"Nb",
"Nb",
"B",
"B",
"Ba",
"Ba",
"Ba",
"Ba"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
0.9134017,
0,
0
],
[
0,
0.9134017,
0
],
[
0,
0,
0.79010844
]
] | -53.172925 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.02732856,
0.02732856,
0
],
[
0.02732856,
-0.02732856,
0
],
[
-0.02732856,
-0.02732856,
0
],
[
-0.02732856,
0.02732856,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.02091024,
-0.02091024,
0
],
[
-0.02091024,
0.02091024,
0
],
[
0.02091024,
0.02091024,
0
],
[
0.02091024,
-0.02091024,
0
]
] | 0.000016 | 8.550666 | pbe | true | e82815e2fc8ed4e340be865adaed71a3_127_Ba4Nb4B2 |
[
"B",
"Ba",
"La"
] | 8 | A2BC | B2BaLa | Ba2 La2 B4 | 3 | [
1,
1,
1
] | 3 | [
[
7.3628312,
0,
0
],
[
0,
7.3628312,
0
],
[
3.6814156,
3.6814156,
4.08589457
]
] | agm002794829 | [
[
5.856263184633464,
1.8407078,
1.0214736425
],
[
1.506568015366536,
5.5221234,
1.0214736425
],
[
5.5221234,
5.1879836153665355,
3.0644209274999996
],
[
9.203539,
9.537678784633464,
3.0644209274999996
],
[
3.6814156,
3.6814156,
0
],
[
3.6814156,
7.3628312,
2.042947285
],
[
0,
0,
0
],
[
7.3628312,
3.6814156,
2.042947285
]
] | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"B",
"B",
"B",
"B",
"Ba",
"Ba",
"La",
"La"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.32996154,
0,
0
],
[
0,
0.32996154,
0
],
[
0,
0,
0.20402884
]
] | -32.416759 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.01376598,
0,
0
],
[
-0.01376598,
0,
0
],
[
0,
-0.01376598,
0
],
[
0,
0.01376598,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000317 | 12.747861 | pbe | true | 214d848c12677c247a00b9f36a50c286_122_Ba2La2B4 |
[
"B",
"Be",
"Er"
] | 14 | A8B3C3 | B8Be3Er3 | Er3 Be3 B8 | 3 | [
1,
1,
1
] | 3 | [
[
3.17937523,
0,
0
],
[
1.58968761,
7.3803851,
1.19796658
],
[
1.58968761,
3.16206146,
6.77543913
]
] | agm003376181 | [
[
3.1793752250000002,
5.27122328,
3.986702855
],
[
3.179375227784158,
2.3360400087382143,
1.7667810444620102
],
[
3.1793752222158425,
8.206406551261786,
6.20662466553799
],
[
1.589687615,
0,
0
],
[
1.58968761,
6.549064368101259,
2.2971398436263857
],
[
1.58968761,
3.9933821918987404,
5.676265866373614
],
[
3.179375242120944,
2.873926612361373,
4.474154979434335
],
[
3.179375207879056,
7.668519947638627,
3.4992507305656644
],
[
3.1793752421209445,
5.087585547052945,
1.5472524947059512
],
[
3.179375207879056,
5.454861012947055,
6.426153215294049
],
[
4.769062838705626,
7.258973422548914,
4.194813197248169
],
[
1.5896876112943743,
3.283473137451086,
3.7785925127518314
],
[
4.769062838705626,
6.012647514728568,
5.842706799651281
],
[
1.5896876112943743,
4.5297990452714325,
2.130698910348718
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
"Er",
"Er",
"Er",
"Be",
"Be",
"Be",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.5714285714285714,
0.21428571428571427,
0.21428571428571427
] | [
[
-0.25866553,
0,
0
],
[
0,
-0.15099266,
0.04020289
],
[
0,
0.04020289,
-0.17374294
]
] | -81.672487 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
-0.000794,
-0.00060052
],
[
0,
0.000794,
0.00060052
],
[
0,
0,
0
],
[
0,
0.00217659,
-0.00287789
],
[
0,
-0.00217659,
0.00287789
],
[
0,
0.00348173,
-0.00047794
],
[
0,
-0.00348173,
0.00047794
],
[
0,
0.00048803,
0.00348033
],
[
0,
-0.00048803,
-0.00348033
],
[
0,
-0.00324478,
0.00119581
],
[
0,
0.00324478,
-0.00119581
],
[
0,
0.00026723,
-0.00344777
],
[
0,
-0.00026723,
0.00344777
]
] | 0.000057 | 3.778223 | pbe | true | bee20df597310d18925e8f30a5678a7f_71_Er3Be3B8 |
[
"B",
"Be",
"H"
] | 6 | A4BC | BBeH4 | Be1 B1 H4 | 3 | [
1,
1,
1
] | 3 | [
[
2.78570202,
-0.03428215,
-2.21845357
],
[
-1.14981261,
3.13372516,
-1.35498931
],
[
-0.46050993,
0.08699203,
4.75425715
]
] | agm005838390 | [
[
1.9061913898807716,
0.41425075285097157,
-0.3431347294140025
],
[
0.7497957253315115,
1.5462234699111466,
-1.6414458318670984
],
[
0.5289240292499163,
2.2997739800476467,
2.0994679952193427
],
[
0.5222847322169424,
2.261056559486244,
-0.6597763938727323
],
[
1.8553093579577642,
1.1190954878304187,
0.9238786219674323
],
[
1.9634660621610738,
1.0491249116557226,
-1.6479928435793716
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Be",
"B",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] | [
[
11.735064,
1.0102694,
-7.250038
],
[
1.0102695,
2.1330273,
1.5096822
],
[
-7.250038,
1.509682,
7.7822714
]
] | -22.780881 | [
0,
0,
0,
0,
0,
0
] | [
[
0.00417376,
0.00248336,
-0.00357363
],
[
0.00124271,
0.00297237,
-0.00226609
],
[
-0.00281688,
0.01953783,
0.01373278
],
[
-0.01481315,
0.01362076,
-0.00911014
],
[
0.01967979,
-0.02040552,
-0.02648846
],
[
-0.00746622,
-0.0182088,
0.02770553
]
] | 0 | 0.466409 | pbe | true | 60b78d6a16244c2aea1c1635da44bdfc_1_Be1B1H4 |
[
"B",
"Be",
"W"
] | 5 | A3BC | BBeW3 | Be1 B1 W3 | 3 | [
1,
1,
1
] | 3 | [
[
4.15426613,
0,
0
],
[
0,
4.15426613,
0
],
[
0,
0,
4.15426613
]
] | agm002414260 | [
[
2.077133065,
2.077133065,
2.077133065
],
[
0,
0,
0
],
[
0,
2.077133065,
0
],
[
0,
0,
2.077133065
],
[
2.077133065,
0,
0
]
] | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Be",
"B",
"W",
"W",
"W"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.4039036,
0,
0
],
[
0,
0.4039036,
0
],
[
0,
0,
0.4039036
]
] | -46.309885 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 | 4.089073 | pbe | true | 918ccacc9db3986b54dce770bc1786cd_221_Be1B1W3 |
[
"B",
"Bi",
"Ta"
] | 5 | A3BC | B3BiTa | Ta1 Bi1 B3 | 3 | [
1,
1,
1
] | 3 | [
[
4.46619641,
0,
0
],
[
0,
4.46619641,
0
],
[
0,
0,
4.46619641
]
] | agm002407122 | [
[
0,
2.233098205,
0
],
[
0,
0,
2.233098205
],
[
2.233098205,
0,
0
],
[
0,
0,
0
],
[
2.233098205,
2.233098205,
2.233098205
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"B",
"B",
"B",
"Bi",
"Ta"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
1.0630829,
0,
0
],
[
0,
1.0630829,
0
],
[
0,
0,
1.0630829
]
] | -21.43002 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 5.31773 | pbe | true | f9e4c37cbdf6e2fc7caff045dc68461a_221_Ta1Bi1B3 |
[
"B",
"C",
"Mg"
] | 6 | ABC | BCMg | Mg2 B2 C2 | 3 | [
1,
1,
1
] | 3 | [
[
2.85468899,
0,
0
],
[
-1.4273445,
2.47223244,
0
],
[
0,
0,
7.54928709
]
] | agm006176885 | [
[
0,
0,
0
],
[
0,
0,
3.774643545
],
[
1.4273459206778303,
0.82407665592252,
1.8873217725
],
[
-0.0000014306778299843447,
1.64815578407748,
5.6619653175
],
[
1.4273459206778303,
0.82407665592252,
5.6619653175
],
[
-0.0000014306778299843447,
1.64815578407748,
1.8873217725
]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"Mg",
"Mg",
"B",
"B",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
0.09352125,
0,
0
],
[
0,
0.09352119,
0
],
[
0,
0,
0.01356389
]
] | -34.702586 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 | 0.576583 | pbe | true | 1c797039eeba8b04976d9f43d30f7062_194_Mg2B2C2 |
[
"B",
"C",
"Li"
] | 20 | A2B2C | B2C2Li | Li4 B8 C8 | 3 | [
1,
1,
1
] | 3 | [
[
4.64131729,
0.03635335,
-13.23394547
],
[
-0.01830395,
2.76077956,
-13.75113672
],
[
-0.03121619,
-0.04765031,
14.00163727
]
] | agm006172725 | [
[
1.0109435237795412,
1.5032114417276696,
-1.098580964324285
],
[
2.3275450675565907,
0.5375535864935135,
-4.735373400277072
],
[
2.2427969035803144,
2.2372893268413314,
-8.332433913006115
],
[
3.5953085089862746,
1.2203080950986753,
-11.73510701762581
],
[
3.360940603308637,
0.154580123027105,
-0.9756665826873666
],
[
-0.011151451746439502,
1.8990111029589474,
-4.9687440349684735
],
[
4.56042233906315,
0.869989107269227,
-8.01944846195466
],
[
1.2653980801341607,
2.5819624259090164,
-11.988068822738882
],
[
1.553492889422076,
1.882201144149726,
-4.7385895073505715
],
[
1.764488628794077,
0.1544251762929211,
-1.0771425967544213
],
[
2.833185234914294,
2.5840086900560606,
-11.79156859772006
],
[
3.0120734194226584,
0.8687532414748557,
-8.30430825327256
],
[
3.9155693777395304,
0.5208748995146902,
-4.445509738227776
],
[
4.104132050581892,
1.5656818343728005,
-14.692900514724402
],
[
0.5192594308285556,
1.1853121459623075,
1.6996607933246892
],
[
0.6918226472952348,
2.2249584252912453,
-8.507187140686602
],
[
1.7421182422748271,
1.0005785035123835,
3.7406342946281685
],
[
2.7845132889222195,
1.6988631143546655,
-2.71576053692805
],
[
3.414199086120267,
2.057818972356717,
-6.255002203672039
],
[
4.057846135361121,
2.400346445043166,
-9.75568724817738
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"Li",
"Li",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
-0.27321723,
-0.02691746,
-0.0618774
],
[
-0.02691743,
-0.24685962,
-0.03442214
],
[
-0.06187742,
-0.03442217,
-0.08525941
]
] | -135.186878 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00013099,
-0.00248578,
-0.00174643
],
[
0.00278554,
0.00043366,
-0.00124714
],
[
-0.00064095,
-0.00058603,
-0.00176969
],
[
-0.00157056,
0.00255362,
0.00059535
],
[
-0.00001073,
0.000394,
0.00070164
],
[
0.00161353,
0.00077917,
0.00085382
],
[
-0.00377189,
0.00097928,
0.00197592
],
[
-0.00184278,
-0.00081654,
0.00266223
],
[
0.00051486,
-0.00204274,
0.00150146
],
[
-0.00075793,
-0.0011293,
-0.00163139
],
[
0.0016181,
-0.00078731,
0.00073837
],
[
0.00145757,
0.0004232,
0.00081515
],
[
-0.00158158,
-0.00077221,
-0.00317301
],
[
-0.000551,
-0.00067754,
0.00006982
],
[
0.00298479,
0.00258827,
-0.00257113
],
[
0.0005487,
0.00071327,
0.00166644
],
[
-0.0004952,
0.0008013,
0.00009541
],
[
-0.00145309,
-0.00127496,
-0.00088178
],
[
0.00003357,
0.00005624,
0.00030427
],
[
0.00125003,
0.00085039,
0.00104069
]
] | -0.000078 | 3.243407 | pbe | true | 32be9d73d08fcb010577ce55d589a2ac_1_Li4B8C8 |
[
"B",
"C",
"Na"
] | 4 | A2BC | B2CNa | Na1 B2 C1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
2.72147748,
2.72147748
],
[
2.72147748,
0,
2.72147748
],
[
2.72147748,
2.72147748,
0
]
] | agm002641675 | [
[
2.72147748,
2.72147748,
2.72147748
],
[
0,
0,
0
],
[
1.36073874,
1.36073874,
1.36073874
],
[
4.082216219999999,
4.082216219999999,
4.082216219999999
]
] | [{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"Na",
"C",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
5.9234877,
0,
0
],
[
0,
5.9234877,
0
],
[
0,
0,
5.9234877
]
] | -13.611651 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 2.647419 | pbe | true | 1d0e9390a7e1c7fd73d74a5fc68b0b85_225_Na1B2C1 |
[
"B",
"C",
"Ru"
] | 10 | A2B2C | B2C2Ru | B4 Ru2 C4 | 3 | [
1,
1,
1
] | 3 | [
[
5.65729757,
0,
0
],
[
0,
5.65729757,
0
],
[
0,
0,
2.75156786
]
] | agm002958475 | [
[
0,
0,
0
],
[
2.828648785,
2.828648785,
0
],
[
1.785290026619756,
4.6139388116197555,
1.37578393
],
[
4.6139388116197555,
3.872007543380244,
1.37578393
],
[
3.872007543380244,
1.0433587583802442,
1.37578393
],
[
1.0433587583802442,
1.785290026619756,
1.37578393
],
[
2.2131402969626426,
5.0417890819626425,
0
],
[
5.0417890819626425,
3.4441572730373573,
0
],
[
3.4441572730373573,
0.6155084880373571,
0
],
[
0.6155084880373571,
2.2131402969626426,
0
]
] | [{"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"Ru",
"Ru",
"C",
"C",
"C",
"C",
"B",
"B",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.4,
0.4,
0.2
] | [
[
1.7609667,
0,
0
],
[
0,
1.7609667,
0
],
[
0,
0,
-2.5559545
]
] | -73.448321 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01818584,
0.01818584,
0
],
[
0.01818584,
-0.01818584,
0
],
[
-0.01818584,
-0.01818584,
0
],
[
-0.01818584,
0.01818584,
0
],
[
-0.02424427,
-0.02424427,
0
],
[
-0.02424427,
0.02424427,
0
],
[
0.02424427,
0.02424427,
0
],
[
0.02424427,
-0.02424427,
0
]
] | 0 | 4.382694 | pbe | true | 46b22baf31f247d1f84287d170cae2a6_127_B4Ru2C4 |
[
"B",
"C",
"S"
] | 4 | A2BC | B2CS | B2 C1 S1 | 3 | [
1,
1,
1
] | 3 | [
[
2.90564592,
0,
0
],
[
0,
2.90564592,
0
],
[
0,
0,
4.1924299
]
] | agm002075130 | [
[
1.45282296,
1.45282296,
0
],
[
0,
1.45282296,
2.9293160053392437
],
[
1.45282296,
0,
1.2631138946607559
],
[
0,
0,
2.09621495
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"S",
"B",
"B",
"C"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-0.2190946,
0,
0
],
[
0,
-0.2190946,
0
],
[
0,
0,
-0.45414424
]
] | -27.179297 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0.00058932
],
[
0,
0,
-0.00058932
],
[
0,
0,
0
]
] | -0 | -0.002229 | pbe | true | d07784c146c12b19acd7cb19ae7de3ad_115_B2C1S1 |
[
"B",
"Ca",
"Nb"
] | 6 | A4BC | B4CaNb | Ca1 Nb1 B4 | 3 | [
1,
1,
1
] | 3 | [
[
3.13446642,
0.003292,
0.00253141
],
[
1.56999452,
4.52635571,
0.01059753
],
[
1.56999466,
1.17285718,
4.37177458
]
] | agm002199894 | [
[
6.274402157071401,
5.702504549075355,
4.384903257847425
],
[
1.5693102264816277,
1.9603182921869204,
0.36577172506395733
],
[
1.5693102724864183,
0.8570167829029028,
1.800599497668567
],
[
4.705038441334526,
3.7421865440670583,
4.019131927102435
],
[
4.705038379574557,
4.845488118803236,
2.5843038925345905
],
[
3.137175360432021,
2.8512524468840494,
2.192451761447918
]
] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Nb",
"B",
"B",
"B",
"B",
"Ca"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
5.177245,
-1.2215931,
-0.9393889
],
[
-1.2215931,
-1.8688276,
-1.1310275
],
[
-0.93938905,
-1.1310276,
-1.2675236
]
] | -41.313192 | [
0,
0,
0,
0,
0,
0
] | [
[
7.9e-7,
0.00000169,
0.00000138
],
[
0.00112003,
-0.01209985,
-0.02145799
],
[
0.00111984,
-0.02384523,
-0.00618181
],
[
-0.00111432,
0.01209929,
0.0214563
],
[
-0.00111419,
0.02384427,
0.00618204
],
[
-0.00001215,
-1.7e-7,
7e-8
]
] | 0 | 1.707314 | pbe | true | ecdbba5dcf0f393f225abdd4fb7b31de_71_Ca1Nb1B4 |
[
"B",
"Cd",
"Na"
] | 5 | A3BC | BCdNa3 | Na3 Cd1 B1 | 3 | [
1,
1,
1
] | 3 | [
[
5.6364876,
0,
0
],
[
0,
5.6364876,
0
],
[
0,
0,
5.6364876
]
] | agm002410250 | [
[
0,
2.8182438,
0
],
[
0,
0,
2.8182438
],
[
2.8182438,
0,
0
],
[
2.8182438,
2.8182438,
2.8182438
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Na",
"Na",
"Na",
"B",
"Cd"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
2.3145149,
0,
0
],
[
0,
2.3145149,
0
],
[
0,
0,
2.3145149
]
] | -5.83969 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000011 | 2.985472 | pbe | true | 7eda194469bb5920831f169feb2c8a19_221_Na3Cd1B1 |
[
"B",
"Cd",
"Sc"
] | 8 | A4B3C | B4CdSc3 | B4 Cd1 Sc3 | 3 | [
1,
1,
1
] | 3 | [
[
3.156706263,
0,
0
],
[
0,
3.511545635,
0
],
[
0,
0,
9.314514327
]
] | oqmd-8875880 | [
[
0,
1.75577,
2.91272
],
[
1.57835,
1.75577,
3.74094
],
[
1.57835,
1.75577,
5.57357
],
[
0,
1.75577,
6.401790000000001
],
[
0,
1.75577,
0
],
[
1.57835,
0,
1.9473700000000005
],
[
0,
0,
4.657260000000001
],
[
1.57835,
0,
7.36714
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"B",
"B",
"B",
"B",
"Cd",
"Sc",
"Sc",
"Sc"
] | 2024-11-01 00:00:00 | [
0.5,
0.125,
0.375
] | [
[
11.05859629,
0,
0
],
[
0,
9.89101421,
0
],
[
0,
0,
9.18362713
]
] | -51.6364 | [
0,
0,
0,
0,
0,
0.001,
-0.001,
0.001
] | [
[
0,
0,
0.005554
],
[
0,
0,
-0.012051
],
[
0,
0,
0.012051
],
[
0,
0,
-0.005554
],
[
0,
0,
0
],
[
0,
0,
0.030238
],
[
0,
0,
0
],
[
0,
0,
-0.030238
]
] | 0.009624 | null | pbe | true | 14228bbbe20d2d903722827dda434975_47_Sc3Cd1B4 |
[
"B",
"Cd",
"Tc"
] | 5 | A3BC | BCd3Tc | Cd3 Tc1 B1 | 3 | [
1,
1,
1
] | 3 | [
[
4.51197748,
0,
0
],
[
0,
4.51197748,
0
],
[
0,
0,
4.51197748
]
] | agm002409200 | [
[
0,
0,
0
],
[
2.25598874,
2.25598874,
2.25598874
],
[
0,
2.25598874,
0
],
[
0,
0,
2.25598874
],
[
2.25598874,
0,
0
]
] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"B",
"Tc",
"Cd",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
4.1504626,
0,
0
],
[
0,
4.1504626,
0
],
[
0,
0,
4.1504626
]
] | -14.736589 | [
0.098,
2.341,
-0.022,
-0.011,
-0.027
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.586279 | 1.939122 | pbe | true | b1bddfd750a64286d49bc9922ea79b6b_221_Cd3Tc1B1 |
[
"B",
"Ce",
"Ir"
] | 13 | A8B4C | B4CeIr8 | Ce1 B4 Ir8 | 3 | [
1,
1,
1
] | 3 | [
[
6.63844796,
0,
0
],
[
3.31922398,
5.74906457,
0
],
[
3.31922398,
1.91635486,
5.42027006
]
] | agm003671332 | [
[
9.957671939999999,
5.749064572499999,
4.065202545
],
[
8.372583100414479,
2.83150628698941,
2.0021772966532203
],
[
6.63845124603174,
5.835110763159833,
2.0021772966532203
],
[
6.63845124603174,
3.8327077807877217,
4.834002755567579
],
[
4.9043193916489995,
2.83150628698941,
2.0021772966532203
],
[
4.76080437842927,
1.0840580267791284,
0.7665447819929128
],
[
3.31922398,
3.580948517855962,
0.7665447819929128
],
[
3.31922398,
1.9163548585857813,
3.1206357140212617
],
[
1.8776435815707295,
1.0840580267791284,
0.7665447819929128
],
[
5.308684052165939,
4.600449303131743,
3.2530088989941746
],
[
6.63845131241622,
2.2972248481641517,
3.2530088989941746
],
[
6.63845131241622,
3.832707816807126,
1.0815080569501174
],
[
7.968218572666501,
4.600449303131743,
3.2530088989941746
]
] | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Ce",
"B",
"B",
"B",
"B",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.3076923076923077,
0.07692307692307693,
0.6153846153846154
] | [
[
0.08014726,
0,
0
],
[
0,
0.08014726,
0
],
[
0,
0,
0.08014726
]
] | -97.610525 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.00149676,
0.00086415,
0.00061105
],
[
0,
-0.00172831,
0.00061105
],
[
0,
0,
-0.00183314
],
[
0.00149676,
0.00086415,
0.00061105
],
[
-0.0010116,
0.00058405,
0.00041299
],
[
0,
-0.0011681,
0.00041299
],
[
0,
0,
-0.00123896
],
[
0.0010116,
0.00058405,
0.00041299
],
[
0.00048117,
-0.0002778,
-0.00019644
],
[
0,
0.00055561,
-0.00019644
],
[
0,
0,
0.00058931
],
[
-0.00048117,
-0.0002778,
-0.00019644
]
] | 0.000584 | 12.4507 | pbe | true | 10c8467b827dc84e67698156b2c06962_216_Ce1B4Ir8 |
[
"B",
"Ce",
"Tb"
] | 14 | A12BC | B12CeTb | Tb1 Ce1 B12 | 3 | [
1,
1,
1
] | 3 | [
[
4.10863649,
0,
0
],
[
0,
4.1086375,
0
],
[
0,
0,
8.22043564
]
] | agm005762104 | [
[
0,
0,
4.11021782
],
[
0,
0,
0
],
[
0.8166585553350169,
2.05431875,
2.0647916789359995
],
[
0.8166585553350169,
2.05431875,
6.155643961064
],
[
2.054318245,
2.05431875,
3.297643951244211
],
[
2.054318245,
2.05431875,
7.39978132962316
],
[
2.054318245,
0.8166587560890001,
2.0647916789359995
],
[
2.054318245,
0.8166587560890001,
6.155643961064
],
[
2.054318245,
2.05431875,
0.82065431037684
],
[
2.054318245,
2.05431875,
4.9227916887557885
],
[
2.054318245,
3.291978743911,
2.0647916789359995
],
[
2.054318245,
3.291978743911,
6.155643961064
],
[
3.2919779346649833,
2.05431875,
2.0647916789359995
],
[
3.2919779346649833,
2.05431875,
6.155643961064
]
] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Tb",
"Ce",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.8571428571428571,
0.07142857142857142,
0.07142857142857142
] | [
[
0.24672183,
0,
0
],
[
0,
0.24672195,
0
],
[
0,
0,
0.12299083
]
] | -97.208059 | [
-0.01,
0.758,
0.001,
0.001,
0.005,
-0.005,
0.001,
0.001,
-0.005,
0.005,
0.001,
0.001,
0.001,
0.001
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00181941,
0,
-0.00018778
],
[
0.00181941,
0,
0.00018778
],
[
0,
0,
-0.00580301
],
[
0,
0,
-0.00644163
],
[
0,
0.00181941,
-0.00018778
],
[
0,
0.00181941,
0.00018778
],
[
0,
0,
0.00644163
],
[
0,
0,
0.00580301
],
[
0,
-0.00181941,
-0.00018778
],
[
0,
-0.00181941,
0.00018778
],
[
-0.00181941,
0,
-0.00018778
],
[
-0.00181941,
0,
0.00018778
]
] | 0.903998 | 5.645701 | pbe | true | e592b81d29cdb9304db2b78f93ee0d76_123_Tb1Ce1B12 |
[
"B",
"Cl",
"Ge"
] | 8 | A2BC | BCl2Ge | Ge2 B2 Cl4 | 3 | [
1,
1,
1
] | 3 | [
[
6.46284775,
0,
0
],
[
0,
6.46284775,
0
],
[
3.23142387,
3.23142387,
4.57059991
]
] | agm002796375 | [
[
0,
0,
0
],
[
6.4628477475,
3.2314238724999997,
2.285299955
],
[
3.231423875,
3.231423875,
0
],
[
3.2314238724999997,
6.4628477475,
2.285299955
],
[
3.2323685482056175,
1.6157119362499999,
1.1426499775
],
[
3.2304791992943827,
4.84713581125,
1.1426499775
],
[
4.84713580875,
6.461903071794383,
3.4279499325000002
],
[
8.078559683749999,
6.463792420705618,
3.4279499325000002
]
] | [{"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": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Ge",
"Ge",
"B",
"B",
"Cl",
"Cl",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.550852,
0,
0
],
[
0,
1.550852,
0
],
[
0,
0,
1.5843436
]
] | -23.633018 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00007669,
0,
0
],
[
0.00007669,
0,
0
],
[
0,
0.00007669,
0
],
[
0,
-0.00007669,
0
]
] | -0.000052 | 6.487784 | pbe | true | 2fd2623616f2851e02cb7444925fa4dd_227_Ge2B2Cl4 |
[
"B",
"Cl",
"P"
] | 8 | A2BC | B2ClP | B4 P2 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
5.08537545,
0,
0
],
[
0,
5.08537545,
0
],
[
2.54268772,
2.54268772,
4.36539757
]
] | agm002794939 | [
[
2.542687725,
2.542687725,
0
],
[
2.5426877225,
5.0853754475,
2.182698785
],
[
3.4155034765258794,
1.27134386125,
1.0913493925
],
[
1.6698719709741205,
3.81403158625,
1.0913493925
],
[
3.81403158375,
4.2125596934741205,
3.2740481775
],
[
6.35671930875,
5.95819119902588,
3.2740481775
],
[
0,
0,
0
],
[
5.0853754475,
2.5426877225,
2.182698785
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"P",
"B",
"B",
"B",
"B",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
0.29103693,
0,
0
],
[
0,
0.29103693,
0
],
[
0,
0,
3.958973
]
] | -35.225212 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00821159,
0,
0
],
[
-0.00821159,
0,
0
],
[
0,
-0.00821159,
0
],
[
0,
0.00821159,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.077244 | pbe | true | a5be9105a626a1012fec9efb13333da4_122_B4P2Cl2 |
[
"B",
"Cl",
"Zr"
] | 5 | A2B2C | BCl2Zr2 | Zr2 B1 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
3.46290713,
0,
0.64045602
],
[
1.67222805,
3.03238822,
0.64045603
],
[
-0.08115837,
-0.04792575,
10.12091423
]
] | agm005922453 | [
[
3.190335639231874,
1.883949628114382,
2.114233518070416
],
[
1.863641170768126,
1.100512841885618,
9.287592761929584
],
[
0,
0,
0
],
[
1.162661529526259,
0.6865721226420572,
3.3956433384846862
],
[
3.8913152804737408,
2.2978903473579426,
8.006182941515315
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Zr",
"Zr",
"B",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
0.257027,
0.0006595,
-0.00603869
],
[
0.0006595,
0.25629961,
-0.00356596
],
[
-0.00603869,
-0.00356596,
0.28856108
]
] | -34.381967 | [
0,
0,
0,
0,
0
] | [
[
-0.00005826,
-0.0000344,
0.00031501
],
[
0.00005826,
0.0000344,
-0.00031501
],
[
0,
0,
0
],
[
0.00016086,
0.00009499,
-0.00086975
],
[
-0.00016086,
-0.00009499,
0.00086975
]
] | -0 | 1.301413 | pbe | true | 55710fba7bca4fdb6a8277ffb9ededec_166_Zr2B1Cl2 |
[
"B",
"Cl",
"Zr"
] | 8 | A2BC | BClZr2 | Zr4 B2 Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
5.59485204,
0,
0
],
[
0,
5.59485204,
0
],
[
2.79742602,
2.79742602,
5.46292905
]
] | agm002797027 | [
[
2.79742602,
2.79742602,
0
],
[
2.79742602,
5.59485204,
2.731464525
],
[
3.8854313836934975,
1.39871301,
1.3657322625
],
[
1.7094206563065026,
4.19613903,
1.3657322625
],
[
4.19613903,
4.506846676306503,
4.0971967875
],
[
6.99356505,
6.682857403693498,
4.0971967875
],
[
0,
0,
0
],
[
5.59485204,
2.79742602,
2.731464525
]
] | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"B",
"B",
"Zr",
"Zr",
"Zr",
"Zr",
"Cl",
"Cl"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
0.02223859,
0,
0
],
[
0,
0.02223859,
0
],
[
0,
0,
-0.04989607
]
] | -53.080009 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00465527,
0,
0
],
[
-0.00465527,
0,
0
],
[
0,
-0.00465527,
0
],
[
0,
0.00465527,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.910807 | pbe | true | 0f8cd6186e24ed97aeb3ab10705a3d9d_122_Zr4B2Cl2 |
[
"B",
"Co",
"Th"
] | 8 | A5B2C | BCo5Th2 | Th2 Co5 B1 | 3 | [
1,
1,
1
] | 3 | [
[
5.56811342,
-0.10065228,
-0.14344723
],
[
-2.82899954,
4.79695523,
0.14344723
],
[
-2.82899954,
-1.49693307,
4.55966534
]
] | agm003478754 | [
[
-0.040485797804720544,
0.02361330554368151,
3.3801823676041076
],
[
-0.04048579780472029,
3.1705574555436815,
1.172073312604108
],
[
-1.4900129755440719,
2.390707632163481,
3.4071792715869784
],
[
-2.8144716655022566,
3.163196799264992,
1.2717812163077977
],
[
-2.8144716655022566,
0.11987862493587367,
3.4071792715869784
],
[
1.4291830645395587,
0.7917155120373848,
1.1283339863077977
],
[
-1.4102136093769366,
0.8225056412129135,
1.1722153466037222
],
[
-5.571254542124805,
3.24942849725817,
4.631007693224433
]
] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Th",
"Th",
"Co",
"Co",
"Co",
"Co",
"Co",
"B"
] | 2023-11-16 06:57:59 | [
0.125,
0.625,
0.25
] | [
[
3.0601244,
0.00248858,
0.00354667
],
[
0.00248858,
3.0629396,
-0.00206859
],
[
0.00354667,
-0.00206859,
3.0614429
]
] | -59.006542 | [
-0.002,
-0.002,
0.005,
0.005,
0.005,
0.005,
0.01,
-0.001
] | [
[
0.00140117,
-0.00081723,
-0.0011647
],
[
0.00140117,
-0.00081723,
-0.0011647
],
[
-0.0008147,
0.00005587,
0.00007962
],
[
-0.00044973,
-0.000157,
0.00066805
],
[
-0.00044973,
0.00068161,
0.00007962
],
[
-0.00008477,
0.00046875,
0.00066805
],
[
-0.00190149,
0.00110904,
0.00158058
],
[
0.00089809,
-0.00052381,
-0.00074652
]
] | 0.024394 | 7.259529 | pbe | true | 87bb8fb134c773b0d2b36457084b4f54_107_Th2Co5B1 |
[
"B",
"Co",
"Th"
] | 9 | A5B2C2 | B2Co5Th2 | Th2 Co5 B2 | 3 | [
1,
1,
1
] | 3 | [
[
3.8901604,
0,
0
],
[
0,
3.8901604,
0
],
[
0,
0,
8.25760109
]
] | agm005568205 | [
[
0,
0,
0
],
[
0,
0,
4.128800545
],
[
1.9450802,
0,
2.131704841096176
],
[
1.9450802,
0,
6.125896248903824
],
[
0,
1.9450802,
2.131704841096176
],
[
0,
1.9450802,
6.125896248903824
],
[
1.9450802,
1.9450802,
4.128800545
],
[
1.9450802,
1.9450802,
1.7725658325219722
],
[
1.9450802,
1.9450802,
6.485035257478027
]
] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Th",
"Th",
"Co",
"Co",
"Co",
"Co",
"Co",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.2222222222222222,
0.5555555555555556,
0.2222222222222222
] | [
[
3.149141,
0,
0
],
[
0,
3.149141,
0
],
[
0,
0,
3.228491
]
] | -66.904636 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00053503
],
[
0,
0,
0.00053503
],
[
0,
0,
-0.00053503
],
[
0,
0,
0.00053503
],
[
0,
0,
0
],
[
0,
0,
0.0036671
],
[
0,
0,
-0.0036671
]
] | 0.000002 | 5.579549 | pbe | true | be0f357b4be759f9a5891556890bfa57_123_Th2Co5B2 |
[
"B",
"Cr",
"In"
] | 5 | A3BC | BCr3In | Cr3 In1 B1 | 3 | [
1,
1,
1
] | 3 | [
[
5.13041559,
0,
0
],
[
0,
5.13041559,
0
],
[
0,
0,
5.13041559
]
] | agm002412585 | [
[
0,
2.565207795,
0
],
[
0,
0,
2.565207795
],
[
2.565207795,
0,
0
],
[
2.565207795,
2.565207795,
2.565207795
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Cr",
"Cr",
"Cr",
"B",
"In"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
4.2692537,
0,
0
],
[
0,
4.2692537,
0
],
[
0,
0,
4.2692537
]
] | -26.367463 | [
3.911,
4.023,
3.708,
0.091,
-0.065
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 13.346982 | 5.279429 | pbe | true | a00cdf57ab14521b3f5714cc8296c8b3_221_Cr3In1B1 |
[
"B",
"Co",
"W"
] | 8 | A2BC | BCoW2 | Co2 B2 W4 | 3 | [
1,
1,
1
] | 3 | [
[
6.22225058,
0,
0
],
[
0,
6.22225058,
0
],
[
3.11112529,
3.11112529,
2.68163729
]
] | agm002797041 | [
[
3.11112529,
3.11112529,
0
],
[
3.11112529,
6.22225058,
1.340818645
],
[
0,
0,
0
],
[
6.22225058,
3.11112529,
1.340818645
],
[
4.463872432894783,
1.555562645,
0.6704093225
],
[
1.758378147105216,
4.666687935,
0.6704093225
],
[
4.666687935,
4.869503437105216,
2.0112279675
],
[
7.777813225,
7.574997722894784,
2.0112279675
]
] | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"B",
"B",
"Co",
"Co",
"W",
"W",
"W",
"W"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.0581892,
0,
0
],
[
0,
1.0581892,
0
],
[
0,
0,
3.2323828
]
] | -75.69676 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.04115111,
0,
0
],
[
0.04115111,
0,
0
],
[
0,
0.04115111,
0
],
[
0,
-0.04115111,
0
]
] | 0 | 5.061247 | pbe | true | d9c5e3d7bc8d8b15728b62e49d0191f3_122_Co2B2W4 |
[
"B",
"Cr",
"O"
] | 40 | A6B3C | BCr3O6 | B4 Cr12 O24 | 3 | [
1,
1,
1
] | 3 | [
[
4.47945328,
0,
0
],
[
0,
8.57675653,
0
],
[
0,
0,
10.09810811
]
] | mp-18551 | [
[
0.364473627771832,
2.1441915339918287,
7.300667189173194
],
[
4.114985833873694,
6.4325645671703455,
2.797436578640319
],
[
1.8752561030509314,
2.1441915339918287,
2.251610306702923
],
[
2.6041932798247154,
6.4325645671703455,
7.84649346111059
],
[
1.093602345967869,
6.4325645671703455,
2.7793026990396243
],
[
1.2662451340104801,
2.1441915339918287,
0.8547816258628471
],
[
0.9734745180424033,
2.1441915339918287,
5.903838508333117
],
[
3.213204248865167,
6.4325645671703455,
9.243322040969584
],
[
3.425623238198194,
3.6151979936249177,
9.788418522633872
],
[
1.1858935521699634,
4.961558107537257,
5.358742026668831
],
[
1.0538361786528,
7.90357094103587,
0.3096851441985604
],
[
3.2935558307056834,
0.6731851601263045,
4.7393616401636
],
[
1.1461273848548945,
6.4325645671703455,
7.828359581509895
],
[
3.5059748648332434,
6.4325645671703455,
4.194265158499314
],
[
3.385857070883125,
2.1441915339918287,
7.318800967792806
],
[
3.333321998020752,
2.1441915339918287,
2.2697440853225364
],
[
3.2632213762443185,
7.620853428651043,
7.170877417408336
],
[
1.0235017241914353,
0.9559026725111311,
7.976283131894366
],
[
1.216228006631328,
3.3324804812400917,
2.9272363475322045
],
[
3.4559577374540917,
5.244285740494789,
2.121820534938066
],
[
1.0538361786528,
4.961558107537257,
0.3096851441985604
],
[
3.4559577374540917,
7.620853428651043,
2.121820534938066
],
[
3.2632213762443185,
5.244285740494789,
7.170877417408336
],
[
1.0235017241914353,
3.3324804812400917,
7.976283131894366
],
[
1.1858935521699634,
7.90357094103587,
5.358742026668831
],
[
3.425623238198194,
0.6731851601263045,
9.788418522633872
],
[
3.2935558307056834,
3.6151979936249177,
4.7393616401636
],
[
1.216228006631328,
0.9559026725111311,
2.9272363475322045
],
[
2.1232807882870963,
6.4325645671703455,
0.9389318872326666
],
[
4.363010474315327,
2.1441915339918287,
4.110124995237604
],
[
2.3561685945885507,
2.1441915339918287,
9.159181877707875
],
[
0.11644894253566722,
6.4325645671703455,
5.987978671594828
],
[
2.2508590668805217,
3.6943565676455963,
6.364430184051843
],
[
0.0111293808522912,
4.882399533516579,
8.78274046335897
],
[
2.2285902712005923,
7.982729515056548,
3.733683580888699
],
[
4.468320002023355,
0.5940265861056266,
1.3153733015815718
],
[
2.2285902712005923,
4.882399533516579,
3.733683580888699
],
[
4.468320002023355,
3.6943565676455963,
1.3153733015815718
],
[
2.2508590668805217,
0.5940265861056266,
6.364430184051843
],
[
0.0111293808522912,
7.982729515056548,
8.78274046335897
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
"B",
"B",
"B",
"B",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr"
] | 2014-02-25 14:35:19 | [
0.1,
0.3,
0.6
] | [
[
0.12309749,
0,
0
],
[
0,
0.04420493,
0
],
[
0,
0,
0.04914635
]
] | -318.487214 | [] | [
[
-0.00020436,
0,
-0.00656917
],
[
0.00020436,
0,
0.00656917
],
[
0.00020436,
0,
-0.00656917
],
[
-0.00020436,
0,
0.00656917
],
[
-0.0042189,
0,
0.00485634
],
[
0.00441669,
0,
0.00316041
],
[
-0.00441669,
0,
0.00316041
],
[
-0.00441669,
0,
-0.00316041
],
[
0.01212314,
-0.0043726,
-0.00207961
],
[
0.01212314,
0.0043726,
0.00207961
],
[
-0.01212314,
-0.0043726,
0.00207961
],
[
-0.01212314,
0.0043726,
-0.00207961
],
[
0.0042189,
0,
0.00485634
],
[
0.00441669,
0,
-0.00316041
],
[
0.0042189,
0,
-0.00485634
],
[
-0.0042189,
0,
-0.00485634
],
[
-0.00360174,
-0.00454846,
0.00969391
],
[
-0.00360174,
0.00454846,
-0.00969391
],
[
0.00360174,
-0.00454846,
-0.00969391
],
[
0.00360174,
0.00454846,
0.00969391
],
[
-0.01212314,
0.0043726,
0.00207961
],
[
0.00360174,
-0.00454846,
0.00969391
],
[
-0.00360174,
0.00454846,
0.00969391
],
[
-0.00360174,
-0.00454846,
-0.00969391
],
[
0.01212314,
-0.0043726,
0.00207961
],
[
0.01212314,
0.0043726,
-0.00207961
],
[
-0.01212314,
-0.0043726,
-0.00207961
],
[
0.00360174,
0.00454846,
-0.00969391
],
[
-0.0257153,
0,
0.00105564
],
[
-0.0257153,
0,
-0.00105564
],
[
0.0257153,
0,
-0.00105564
],
[
0.0257153,
0,
0.00105564
],
[
-0.00795763,
0.00504919,
-0.02882339
],
[
-0.00795763,
-0.00504919,
0.02882339
],
[
0.00795763,
0.00504919,
0.02882339
],
[
0.00795763,
-0.00504919,
-0.02882339
],
[
0.00795763,
-0.00504919,
0.02882339
],
[
0.00795763,
0.00504919,
-0.02882339
],
[
-0.00795763,
-0.00504919,
-0.02882339
],
[
-0.00795763,
0.00504919,
0.02882339
]
] | null | 5.023487 | pbe | true | ba737b363763a0c7223fc867c502d392_62_Cr12B4O24 |
[
"B",
"Cr",
"Tl"
] | 7 | A4B2C | BCr4Tl2 | Tl2 Cr4 B1 | 3 | [
1,
1,
1
] | 3 | [
[
4.08603414,
0,
0
],
[
0,
4.08603414,
0
],
[
2.04301707,
2.04301707,
6.95091661
]
] | agm001073013 | [
[
4.08603416043017,
4.08603416043017,
2.1107158243567627
],
[
2.0430170495698294,
2.0430170495698294,
4.840200785643238
],
[
0,
2.04301707,
0
],
[
2.04301707,
0,
0
],
[
4.08603416043017,
4.08603416043017,
4.919298324151735
],
[
2.0430170495698294,
2.0430170495698294,
2.031618285848264
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Cr",
"Cr",
"Cr",
"Cr",
"Tl",
"Tl",
"B"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.5714285714285714,
0.2857142857142857
] | [
[
6.571394,
0,
0
],
[
0,
6.571394,
0
],
[
0,
0,
6.445265
]
] | -46.479941 | [
3.195,
3.195,
-1.989,
-1.989,
-0.023,
-0.023,
0.041
] | [
[
0,
0,
0.00317274
],
[
0,
0,
-0.00317274
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.0016068
],
[
0,
0,
-0.0016068
],
[
0,
0,
0
]
] | 2.604393 | 3.250814 | pbe | true | a0f37c728b74d89757750c47c0feb304_139_Tl2Cr4B1 |
[
"B",
"Cs",
"Li"
] | 4 | A2BC | BCsLi2 | Cs1 Li2 B1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.59623382,
3.59623382
],
[
3.59623382,
0,
3.59623382
],
[
3.59623382,
3.59623382,
0
]
] | agm002693128 | [
[
3.59623382,
3.59623382,
3.59623382
],
[
0,
0,
0
],
[
1.79811691,
1.79811691,
1.79811691
],
[
5.39435073,
5.39435073,
5.39435073
]
] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}] | [
"Cs",
"B",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
0.2299223,
0,
0
],
[
0,
0.2299223,
0
],
[
0,
0,
0.2299223
]
] | -6.993127 | [
0.12,
0.458,
0.048,
0.048
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.991306 | 2.172407 | pbe | true | 76b81aaff93101435de368f0dd19a75a_225_Cs1Li2B1 |
[
"B",
"Cu",
"H"
] | 5 | A3BC | BCuH3 | Cu1 B1 H3 | 3 | [
1,
1,
1
] | 3 | [
[
3.3408965,
0,
0
],
[
0,
3.3408965,
0
],
[
0,
0,
3.3408965
]
] | agm002493265 | [
[
0,
1.67044825,
0
],
[
0,
0,
1.67044825
],
[
1.67044825,
0,
0
],
[
1.67044825,
1.67044825,
1.67044825
],
[
0,
0,
0
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"H",
"H",
"H",
"B",
"Cu"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
-1.0233479,
0,
0
],
[
0,
-1.0233479,
0
],
[
0,
0,
-1.0233479
]
] | -15.099468 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 0.644327 | pbe | true | 64ebf075baab41382043e942d0262f60_221_Cu1B1H3 |
[
"B",
"Dy",
"Ir"
] | 8 | A5B2C | B2DyIr5 | Dy1 B2 Ir5 | 3 | [
1,
1,
1
] | 3 | [
[
3.9563741,
0,
0
],
[
1.97818705,
5.50669159,
0.42459448
],
[
1.97818705,
1.4290798,
5.33494739
]
] | agm003475708 | [
[
0,
0,
0
],
[
5.93456115,
5.135386418819214,
4.264482122415892
],
[
1.9781870499999998,
1.8003849711807858,
1.495059747584108
],
[
1.97818705,
3.467885695,
2.879770935
],
[
3.956374119781871,
3.2894721307590165,
0.9925324347590045
],
[
3.9563740802181293,
3.646299259240984,
4.767009435240995
],
[
3.9563740802181298,
5.355778183633525,
2.708416012600685
],
[
3.956374119781871,
1.5799932063664754,
3.051125857399315
]
] | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Dy",
"B",
"B",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.25,
0.125,
0.625
] | [
[
-0.5194122,
0,
0
],
[
0,
-0.4801242,
0.17135914
],
[
0,
0.17135914,
-0.5441802
]
] | -65.36787 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
-0.00123846,
-0.00102843
],
[
0,
0.00123846,
0.00102843
],
[
0,
0,
0
],
[
0,
0.0016409,
-0.00438801
],
[
0,
-0.0016409,
0.00438801
],
[
0,
0.00401185,
-0.00241915
],
[
0,
-0.00401185,
0.00241915
]
] | -0.000019 | 6.089613 | pbe | true | ea15d0223d9125a426c6a62c678b1f16_71_Dy1B2Ir5 |
[
"B",
"Dy",
"N"
] | 16 | A2BC | BDyN2 | Dy4 B4 N8 | 3 | [
1,
1,
1
] | 3 | [
[
3.62277577,
0,
0
],
[
0,
6.06418359,
0
],
[
0,
0,
9.96359863
]
] | agm003612518 | [
[
0.9056939425,
0.8530235392434016,
1.371478092553048
],
[
0.9056939425,
2.1790682557565986,
6.3532774075530485
],
[
2.7170818275,
5.2111600507565985,
8.592120537446952
],
[
2.7170818275,
3.8851153342434013,
3.610321222446952
],
[
0.9056939425,
3.9343138737835637,
1.106546702433252
],
[
0.9056939425,
5.161961511216436,
6.088346017433253
],
[
2.7170818275,
2.129869716216436,
8.857051927566747
],
[
2.7170818275,
0.9022220787835639,
3.8752526125667477
],
[
0.9056939425,
5.976636426915231,
7.160237530383611
],
[
0.9056939425,
3.1196389580847685,
2.178438215383611
],
[
2.7170818275,
0.0875471630847684,
2.803361099616389
],
[
2.7170818275,
2.9445446319152317,
7.785160414616389
],
[
0.9056939425,
4.265452135941996,
5.095463350719135
],
[
0.9056939425,
4.830823249058004,
0.1136640357191359
],
[
2.7170818275,
1.7987314540580037,
4.868135279280864
],
[
2.7170818275,
1.233360340941996,
9.849934594280864
]
] | [{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Dy",
"Dy",
"Dy",
"Dy",
"B",
"B",
"B",
"B",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
0.48160455,
0,
0
],
[
0,
0.5121454,
0
],
[
0,
0,
0.49781477
]
] | -133.473211 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00213575,
-0.00199696
],
[
0,
-0.00213575,
-0.00199696
],
[
0,
-0.00213575,
0.00199696
],
[
0,
0.00213575,
0.00199696
],
[
0,
0.00039317,
0.00210482
],
[
0,
-0.00039317,
0.00210482
],
[
0,
-0.00039317,
-0.00210482
],
[
0,
0.00039317,
-0.00210482
],
[
0,
-0.00020262,
-0.00093108
],
[
0,
0.00020262,
-0.00093108
],
[
0,
0.00020262,
0.00093108
],
[
0,
-0.00020262,
0.00093108
],
[
0,
-0.00011728,
0.00369551
],
[
0,
0.00011728,
0.00369551
],
[
0,
0.00011728,
-0.00369551
],
[
0,
-0.00011728,
-0.00369551
]
] | 0 | 0 | pbe | true | 98b7080394879618ce8a5165d4a5c449_62_Dy4B4N8 |
[
"B",
"Er",
"Np"
] | 6 | A4BC | B4ErNp | Er1 Np1 B4 | 3 | [
1,
1,
1
] | 3 | [
[
4.70994663,
0,
0
],
[
2.35497331,
4.07893343,
0
],
[
2.35497331,
1.35964448,
3.84565532
]
] | agm001170852 | [
[
2.3549733125000003,
1.3596444775,
0.96141383
],
[
4.709948980912284,
2.719287594416556,
0.8395441284084764
],
[
4.709948980912284,
1.697958994496928,
2.2839208886454014
],
[
5.594445493704862,
3.2299518962543035,
2.2839208886454014
],
[
3.8254524643638397,
3.2299518962543035,
2.2839208886454014
],
[
0,
0,
0
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}] | [
"Np",
"B",
"B",
"B",
"B",
"Er"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
0.17691669,
0,
0
],
[
0,
0.17691669,
0
],
[
0,
0,
0.17691669
]
] | -41.661018 | [
3.241,
-0.049,
-0.049,
-0.049,
-0.049,
0.149
] | [
[
0,
0,
0
],
[
0,
0,
0.00409376
],
[
0,
0.00385964,
-0.00136459
],
[
-0.00334254,
-0.00192982,
-0.00136459
],
[
0.00334254,
-0.00192982,
-0.00136459
],
[
0,
0,
0
]
] | 3.118932 | 13.151041 | pbe | true | 633dbb3eedbc61e0538930916b13d7a3_216_Er1Np1B4 |
[
"B",
"F",
"Ru"
] | 8 | A2BC | BFRu2 | B2 Ru4 F2 | 3 | [
1,
1,
1
] | 3 | [
[
5.01670204,
0,
0
],
[
0,
5.01670204,
0
],
[
2.50835102,
2.50835102,
4.41538879
]
] | agm002794494 | [
[
3.55701853493989,
1.25417551,
1.1038471975
],
[
1.4596835050601102,
3.7625265299999997,
1.1038471975
],
[
3.76252653,
3.9680345250601103,
3.3115415925
],
[
6.270877550000001,
6.06536955493989,
3.3115415925
],
[
2.50835102,
2.50835102,
0
],
[
2.50835102,
5.01670204,
2.207694395
],
[
0,
0,
0
],
[
5.01670204,
2.50835102,
2.207694395
]
] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Ru",
"Ru",
"Ru",
"Ru",
"B",
"B",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
2.7227354,
0,
0
],
[
0,
2.7227354,
0
],
[
0,
0,
2.7297564
]
] | -51.275135 | [
0.514,
0.526,
0.44,
0.495,
-0.024,
-0.024,
0.016,
0.014
] | [
[
-0.02524396,
0,
0
],
[
0.02524396,
0,
0
],
[
0,
0.02524396,
0
],
[
0,
-0.02524396,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.025451 | 8.590656 | pbe | true | eddb90e68fd91102419281c71e5ad1c9_122_B2Ru4F2 |
[
"B",
"Fe",
"Pa"
] | 19 | A12B6C | B6Fe12Pa | Pa1 Fe12 B6 | 3 | [
1,
1,
1
] | 3 | [
[
5.92909684,
0.02323873,
0.03272642
],
[
-1.44722462,
5.74980611,
0.03272642
],
[
-1.44722462,
-1.86415235,
5.43932692
]
] | agm003684640 | [
[
0,
0,
0
],
[
4.235183952952589,
-0.15554982549393814,
2.75238988
],
[
3.2657240556065825,
2.1420207330181085,
3.0165455810781676
],
[
1.2656406140743948,
1.6302562082107048,
4.482540819174752
],
[
1.7690069859256052,
0.21411776494581722,
2.4882341789218327
],
[
1.7690069859256052,
2.2786362817892956,
1.0222389408252475
],
[
-0.23107645560658296,
1.766871756981892,
2.4882341789218327
],
[
-1.2005363529525894,
1.2590230537539189,
4.744491789002695
],
[
1.5173237999999998,
4.759865506740019,
0.760287970997305
],
[
-1.2005363529525894,
4.064442315493938,
2.75238988
],
[
4.235183952952589,
2.649869436246081,
0.760287970997305
],
[
1.5173237999999998,
-0.8509730167400192,
4.744491789002695
],
[
1.2656406140743945,
3.6947747250541823,
3.0165455810781676
],
[
3.403026041974581,
0.9267174435295755,
1.3050692553871606
],
[
0.05423260175696525,
0.06985635062524835,
3.7596244678273303
],
[
0.054232601756965204,
3.5265351685434445,
1.3050692553871603
],
[
2.9804149982430346,
3.8390361393747514,
1.7451552921726696
],
[
-0.36837844197458186,
2.9821750464704246,
4.19971050461284
],
[
2.9804149982430346,
0.3823573214565552,
4.19971050461284
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Pa",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"B",
"B",
"B",
"B",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.3157894736842105,
0.631578947368421,
0.05263157894736842
] | [
[
11.538729,
0.00320118,
0.00450813
],
[
0.00320118,
11.540367,
0.00580687
],
[
0.00450813,
0.00580687,
11.544421
]
] | -156.3922 | [
-0.114,
0.167,
0.155,
0.155,
0.155,
0.155,
0.155,
0.167,
0.167,
0.167,
0.167,
0.167,
0.155,
-0.014,
-0.014,
-0.014,
-0.014,
-0.014,
-0.014
] | [
[
0,
0,
0
],
[
0.00119339,
-0.00092648,
0
],
[
-0.00075883,
-0.00039897,
-0.00056185
],
[
-0.00019841,
-0.00025557,
-0.00097262
],
[
0.00019841,
0.00083404,
0.00056185
],
[
0.00019841,
0.00025557,
0.00097262
],
[
0.00075883,
0.00039897,
0.00056185
],
[
-0.00119339,
-0.00030535,
0.00087472
],
[
0,
0.00123184,
-0.00087472
],
[
-0.00119339,
0.00092648,
0
],
[
0.00119339,
0.00030535,
-0.00087472
],
[
0,
-0.00123184,
0.00087472
],
[
-0.00019841,
-0.00083404,
-0.00056185
],
[
-0.0002277,
-0.00058085,
-0.000818
],
[
-0.00050628,
-0.00065213,
-0.00061381
],
[
-0.00050628,
-0.00036458,
-0.000818
],
[
0.00050628,
0.00065213,
0.00061381
],
[
0.0002277,
0.00058085,
0.000818
],
[
0.00050628,
0.00036458,
0.000818
]
] | 1.693765 | 22.577553 | pbe | true | e5d214d2f728b6e997b1ae71565c13af_166_Pa1Fe12B6 |
[
"B",
"Fe",
"Nb"
] | 7 | A4B2C | B2Fe4Nb | Nb1 Fe4 B2 | 3 | [
1,
1,
1
] | 3 | [
[
3.38461795,
0,
0
],
[
0,
3.38763594,
0
],
[
0,
-1.69381797,
6.06780723
]
] | agm003461658 | [
[
0,
0,
0
],
[
1.692308975,
1.6938179869381798,
3.8657328156069637
],
[
0,
1.6938179700000002,
2.212835245768935
],
[
1.692308975,
-1.6938179658648558e-8,
2.202074414393036
],
[
0,
4.8621707913056866e-17,
3.854971984231065
],
[
1.692308975,
1.6938162592438504,
0.892679841344585
],
[
1.692308975,
0.000001710756149824915,
5.175127388655414
]
] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Nb",
"Fe",
"Fe",
"Fe",
"Fe",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
[
10.590427,
0,
0
],
[
0,
10.635829,
0
],
[
0,
0,
10.089339
]
] | -59.350577 | [
0,
0,
-0.001,
0,
-0.001,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0.00314189
],
[
0,
0,
-0.00765713
],
[
0,
0,
-0.00314189
],
[
0,
0,
0.00765713
],
[
0,
0,
-0.00232293
],
[
0,
0,
0.00232293
]
] | -0.000803 | 5.833618 | pbe | true | c760ed09f30fcc137ec1510f9d4ebd82_65_Nb1Fe4B2 |
[
"B",
"Fe",
"Tb"
] | 29 | A22B6C | B6Fe22Tb | Tb1 Fe22 B6 | 3 | [
1,
1,
1
] | 3 | [
[
6.55406102,
0,
3.78398901
],
[
2.18468734,
6.1792281,
3.78398901
],
[
0,
0,
7.56797803
]
] | agm005580906 | [
[
0,
0,
0
],
[
6.55406127,
4.634421075,
11.3519670375
],
[
2.1846870899999997,
1.544807025,
3.7839890125
],
[
5.401078851030092,
3.8191394043758518,
5.781020694274245
],
[
5.401078851030092,
3.8191394043758518,
9.354942921342566
],
[
4.3693762466264205,
0.9010441661005438,
7.567981810169619
],
[
2.3059693253744173,
3.8191332251477514,
7.567978026180609
],
[
3.337669508969909,
2.360088695624148,
9.354935355725754
],
[
3.337669508969909,
2.360088695624148,
5.781013128657434
],
[
4.3693786674346,
5.278183933899456,
7.56797802381939
],
[
6.432776849938242,
2.360088695624148,
7.56797423983038
],
[
6.4357325223880375,
6.1792281,
8.897624878004041
],
[
7.971076297000143,
4.007923906296159,
8.897624878004041
],
[
0,
0,
2.6592937124942084
],
[
7.971076297000143,
4.007923906296159,
6.238331165509834
],
[
6.4357325223880375,
6.1792281,
13.806309195509833
],
[
0,
0,
4.908684317505792
],
[
0.7676720629998575,
2.171304193703841,
8.897624884490167
],
[
0.7676720629998575,
2.171304193703841,
6.238331171995958
],
[
5.0187172453878945,
2.171304193703841,
11.35196704
],
[
2.3030158376119623,
0,
6.238331171995958
],
[
2.3030158376119623,
0,
1.329646854490166
],
[
3.720031114612105,
4.007923906296159,
3.78398901
],
[
3.378189625564624,
4.49136082187442,
5.851195831254954
],
[
5.360558734435377,
1.68786727812558,
5.851195831254954
],
[
6.351743515718953,
4.49136082187442,
7.567978022731519
],
[
5.360558734435377,
1.68786727812558,
9.284760218745047
],
[
3.378189625564624,
4.49136082187442,
9.284760218745046
],
[
2.387004844281048,
1.68786727812558,
7.567978027268482
]
] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Tb",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"Fe",
"B",
"B",
"B",
"B",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.20689655172413793,
0.7586206896551724,
0.034482758620689655
] | [
[
12.9803,
7.1e-7,
0
],
[
7.1e-7,
12.980301,
0
],
[
0,
0,
12.980301
]
] | -234.799537 | [
-0.225,
2.65,
2.65,
1.936,
1.936,
1.936,
1.936,
1.936,
1.936,
1.936,
1.936,
2.11,
2.11,
2.11,
2.11,
2.11,
2.11,
2.11,
2.11,
2.11,
2.11,
2.11,
2.11,
-0.169,
-0.169,
-0.169,
-0.169,
-0.169,
-0.169
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00109456,
-0.00077397,
0.00189584
],
[
-0.00109456,
-0.00077397,
-0.00189584
],
[
0,
0.00232192,
0
],
[
0.00218913,
-0.00077397,
0
],
[
0.00109456,
0.00077397,
-0.00189584
],
[
0.00109456,
0.00077397,
0.00189584
],
[
0,
-0.00232192,
0
],
[
-0.00218913,
0.00077397,
0
],
[
-0.00192003,
0,
0.00110853
],
[
-0.00064001,
-0.00181022,
0.00110853
],
[
0,
0,
0.00221706
],
[
-0.00064001,
-0.00181022,
-0.00110853
],
[
-0.00192003,
0,
-0.00110853
],
[
0,
0,
-0.00221706
],
[
0.00064001,
0.00181022,
0.00110853
],
[
0.00064001,
0.00181022,
-0.00110853
],
[
-0.00128002,
0.00181022,
0
],
[
0.00192003,
0,
-0.00110853
],
[
0.00192003,
0,
0.00110853
],
[
0.00128002,
-0.00181022,
0
],
[
-0.0005548,
0.0007846,
-0.00096093
],
[
0.0005548,
-0.0007846,
-0.00096093
],
[
0.00110959,
0.0007846,
0
],
[
0.0005548,
-0.0007846,
0.00096093
],
[
-0.0005548,
0.0007846,
0.00096093
],
[
-0.00110959,
-0.0007846,
0
]
] | 44.320377 | 18.695475 | pbe | true | 9230bcc54cf0cbcf3507df5d5cebebe9_225_Tb1Fe22B6 |
[
"B",
"Fe",
"Rb"
] | 5 | A2B2C | B2FeRb2 | Rb2 Fe1 B2 | 3 | [
1,
1,
1
] | 3 | [
[
4.48758114,
0,
0
],
[
0,
4.48758114,
0
],
[
2.24379057,
2.24379057,
6.18219276
]
] | agm002910426 | [
[
2.24379057,
2.24379057,
0.7847748439418568
],
[
4.48758114,
4.48758114,
5.397417916058144
],
[
0,
0,
0
],
[
4.48758114,
2.24379057,
3.09109638
],
[
2.24379057,
4.48758114,
3.09109638
]
] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"B",
"B",
"Fe",
"Rb",
"Rb"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
1.7024066,
0,
0
],
[
0,
1.7024066,
0
],
[
0,
0,
0.48868024
]
] | -15.603096 | [
0.026,
0.026,
3.323,
0.003,
0.003
] | [
[
0,
0,
-0.02113754
],
[
0,
0,
0.02113754
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.673861 | 4.171729 | pbe | true | a675a2c0c95a6b5d5a57c848c58ffbcd_139_Rb2Fe1B2 |
[
"B",
"Ge",
"Na"
] | 5 | A3BC | BGeNa3 | Na3 Ge1 B1 | 3 | [
1,
1,
1
] | 3 | [
[
5.0663792,
0,
0
],
[
0,
5.0663792,
0
],
[
0,
0,
5.0663792
]
] | agm002410253 | [
[
0,
2.5331896,
0
],
[
0,
0,
2.5331896
],
[
2.5331896,
0,
0
],
[
2.5331896,
2.5331896,
2.5331896
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Na",
"Na",
"Na",
"Ge",
"B"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
3.278445,
0,
0
],
[
0,
3.278445,
0
],
[
0,
0,
3.278445
]
] | -10.875481 | [
0.029,
0.039,
0.021,
-0.552,
0.568
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.077161 | 0.839609 | pbe | true | 8572e3b9ac4ca1df1f18506eb572194e_221_Na3Ge1B1 |
[
"B",
"Ge",
"Tb"
] | 3 | ABC | BGeTb | Tb1 Ge1 B1 | 3 | [
1,
1,
1
] | 3 | [
[
4.20844738,
0,
0
],
[
0,
3.6418457,
0
],
[
0,
-1.82092285,
3.15393089
]
] | agm001415102 | [
[
0.5991314869752676,
0,
0
],
[
0.8569271276821874,
1.8209228682092289,
1.0513102861535635
],
[
2.752388765342545,
-1.8209228502772405e-8,
2.1026206038464363
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Ge",
"B",
"Tb"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
1.6950338,
0,
0
],
[
0,
1.7135255,
0
],
[
0,
0,
1.7135255
]
] | -17.39241 | [
0,
0,
0
] | [
[
0.00400251,
0,
0
],
[
0.00065929,
0,
0
],
[
-0.00466179,
0,
0
]
] | -0 | 0.306492 | pbe | true | 3c2fd37170de1c9693815ae27f6d5692_156_Tb1Ge1B1 |
[
"B",
"H",
"Si"
] | 8 | A2BC | BH2Si | Si2 B2 H4 | 3 | [
1,
1,
1
] | 3 | [
[
4.49876008,
0,
0
],
[
0,
4.49876008,
0
],
[
2.24938004,
2.24938004,
3.18780782
]
] | agm002839464 | [
[
2.2493028412770273,
1.12469002,
0.796951955
],
[
2.249457238722973,
3.37407006,
0.796951955
],
[
3.37407006,
4.498837278722973,
2.3908558650000002
],
[
5.6234501,
4.498682881277028,
2.3908558650000002
],
[
0,
0,
0
],
[
4.49876008,
2.24938004,
1.59390391
],
[
2.24938004,
2.24938004,
0
],
[
2.24938004,
4.49876008,
1.59390391
]
] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"H",
"H",
"H",
"H",
"Si",
"Si",
"B",
"B"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
4.0535684,
0,
0
],
[
0,
4.0535684,
0
],
[
0,
0,
2.211775
]
] | -30.64815 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.0000363,
0,
0
],
[
-0.0000363,
0,
0
],
[
0,
-0.0000363,
0
],
[
0,
0.0000363,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.629599 | pbe | true | 5fdb693803c75544087ca36e5f7c52f6_227_Si2B2H4 |
[
"B",
"Hf",
"P"
] | 18 | A6B2C | BHf6P2 | Hf12 B2 P4 | 3 | [
1,
1,
1
] | 3 | [
[
5.82818056,
0,
0.15277208
],
[
0,
6.62790439,
0
],
[
-0.50214842,
0,
8.46532283
]
] | agm003493802 | [
[
4.7991557068767605,
6.41979157238524,
2.2280660422025473
],
[
4.66709181027907,
4.531661874402389,
4.827918767796263
],
[
4.427603901907934,
4.496805460099204,
8.1513006926088
],
[
3.561444308092066,
1.1828532650992036,
4.7758416723912
],
[
3.3219563997209303,
1.2177096794023892,
8.099223597203737
],
[
3.692040923123239,
3.105839377385239,
2.2337534927974527
],
[
0.5268764331232395,
0.20811281761476114,
6.390028867797453
],
[
0.6589403297209305,
2.096242515597611,
3.7901761422037374
],
[
0.8984282380920664,
2.131098929900797,
0.4667942173912004
],
[
1.7645878319079338,
5.445051124900797,
3.842253237608799
],
[
2.0040757402790694,
5.410194710597611,
0.5188713127962626
],
[
1.63399121687676,
3.5220650126147612,
6.384341417202547
],
[
2.91409028,
3.313952195,
0.07638604
],
[
-0.25107421,
0,
4.232661415
],
[
5.078135300570384,
2.49381139531781,
6.546029244035818
],
[
2.9109129094296162,
5.80776359031781,
6.381113120964182
],
[
2.415119230570384,
0.8201407996821901,
2.2369817890358177
],
[
0.24789683942961596,
4.134092994682191,
2.072065665964182
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"B",
"B",
"P",
"P",
"P",
"P"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] | [
[
0.7033241,
0,
-0.00408679
],
[
0,
0.6160967,
0
],
[
-0.00408674,
0,
0.6339708
]
] | -168.793996 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.00349974,
-0.00232284,
0.00273451
],
[
-0.00139768,
0.0002891,
0.00137701
],
[
-0.00336134,
-0.0043185,
-0.00292097
],
[
0.00336134,
-0.0043185,
0.00292097
],
[
0.00139768,
0.0002891,
-0.00137701
],
[
0.00349974,
-0.00232284,
-0.00273451
],
[
0.00349974,
0.00232284,
-0.00273451
],
[
0.00139768,
-0.0002891,
-0.00137701
],
[
0.00336134,
0.0043185,
0.00292097
],
[
-0.00336134,
0.0043185,
-0.00292097
],
[
-0.00139768,
-0.0002891,
0.00137701
],
[
-0.00349974,
0.00232284,
0.00273451
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00278017,
-0.00196966,
0.00009173
],
[
-0.00278017,
-0.00196966,
-0.00009173
],
[
0.00278017,
0.00196966,
0.00009173
],
[
-0.00278017,
0.00196966,
-0.00009173
]
] | -0.000001 | 9.534375 | pbe | true | 75cc1362dbf8edd1f8b81dd9695ab221_14_Hf12B2P4 |
[
"B",
"Hf",
"Sb"
] | 18 | A5B3C | BHf5Sb3 | Hf10 B2 Sb6 | 3 | [
1,
1,
1
] | 3 | [
[
5.71854875,
0,
0
],
[
0,
7.30946465,
-4.22012178
],
[
0,
0,
8.44024356
]
] | agm005967241 | [
[
0,
2.43648578017845,
4.22012600012178
],
[
2.859274375,
4.87297886982155,
-0.0000042201217800908115
],
[
0,
4.87297886982155,
-0.0000042201217800908115
],
[
2.859274375,
2.43648578017845,
4.22012600012178
],
[
4.2889115625,
5.6141876770008565,
-3.2413530712839447
],
[
4.2889115625,
1.695276972999143,
0.9787687087160558
],
[
4.2889115625,
0,
6.482706142567889
],
[
1.4296371875,
1.695276972999143,
7.4614748512839455
],
[
1.4296371875,
5.6141876770008565,
3.2413530712839442
],
[
1.4296371875,
0,
1.9575374174321114
],
[
0,
0,
0
],
[
2.859274375,
0,
0
],
[
4.2889115625,
2.9249044273753895,
-1.6886945172359937
],
[
4.2889115625,
4.38456022262461,
2.5314272627640064
],
[
4.2889115625,
0,
3.3773890344719875
],
[
1.4296371875,
4.38456022262461,
5.908816297235994
],
[
1.4296371875,
2.9249044273753895,
1.6886945172359935
],
[
1.4296371875,
0,
5.062854525528014
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
"B",
"B",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb"
] | 2023-11-16 06:57:59 | [
0.1111111111111111,
0.5555555555555556,
0.3333333333333333
] | [
[
0.32526317,
0,
0
],
[
0,
0.254196,
0
],
[
0,
0,
0.25419605
]
] | -148.661973 | [
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,
0.00065663,
-0.00037911
],
[
0,
-0.00065663,
-0.00037911
],
[
0,
0,
0.00075821
],
[
0,
-0.00065663,
0.00037911
],
[
0,
0.00065663,
0.00037911
],
[
0,
0,
-0.00075821
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00398087,
0.00229836
],
[
0,
0.00398087,
0.00229836
],
[
0,
0,
-0.00459672
],
[
0,
0.00398087,
-0.00229836
],
[
0,
-0.00398087,
-0.00229836
],
[
0,
0,
0.00459672
]
] | 0.000001 | 5.056669 | pbe | true | 3a42671231e8efb678446603f209a8c2_193_Hf10B2Sb6 |
[
"B",
"Hg",
"O"
] | 7 | A4B2C | BHg2O4 | Hg2 B1 O4 | 3 | [
1,
1,
1
] | 3 | [
[
3.1741289,
0,
0
],
[
0,
3.1741289,
0
],
[
1.58706445,
1.58706445,
8.67838586
]
] | agm001069788 | [
[
0,
0,
0
],
[
3.1741289,
3.1741289,
5.852074067441433
],
[
1.58706445,
1.58706445,
2.8263117925585677
],
[
3.1741289158706447,
3.1741289158706447,
2.9790724721722075
],
[
1.5870644341293554,
1.5870644341293554,
5.699313387827794
],
[
0,
1.58706445,
0
],
[
1.58706445,
0,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"B",
"Hg",
"Hg",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] | [
[
1.5528754,
0,
0
],
[
0,
1.5528754,
0
],
[
0,
0,
4.805502
]
] | -29.266066 | [
-0.003,
0,
0,
0,
0,
0.047,
0.047
] | [
[
0,
0,
0
],
[
0,
0,
-0.00157505
],
[
0,
0,
0.00157505
],
[
0,
0,
-0.00512992
],
[
0,
0,
0.00512992
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.101857 | 1.578021 | pbe | true | 268208da068d3477e26a5b34a665c28e_139_Hg2B1O4 |
[
"B",
"Ho",
"Ir"
] | 4 | A2BC | B2HoIr | Ho1 B2 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
3.68038589,
0,
0
],
[
1.84019295,
3.18730768,
0
],
[
1.84019295,
1.06243589,
4.5978946
]
] | agm001942290 | [
[
1.8401948056479045,
1.062436966007224,
0.532934974286208
],
[
5.520576984352096,
3.187306603992776,
4.064959625713792
],
[
0,
0,
0
],
[
3.6803858950000006,
2.124871785,
2.2989473
]
] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"B",
"B",
"Ir",
"Ho"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
-0.40230477,
0,
0
],
[
0,
-0.40230477,
0
],
[
0,
0,
0.17311762
]
] | -28.611688 | [
0,
0,
0,
0
] | [
[
0,
0,
-0.00514239
],
[
0,
0,
0.00514239
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000005 | 2.208928 | pbe | true | 57463a6af505d3a4c5a47739bdabe850_166_Ho1B2Ir1 |
[
"B",
"Ho",
"Rb"
] | 6 | A4BC | B4HoRb | B4 Ho1 Rb1 | 3 | [
1,
1,
1
] | 3 | [
[
3.230781967,
0,
0
],
[
-1.615390983,
2.797939257,
0
],
[
0,
0,
9.046201226
]
] | oqmd-5866952 | [
[
1.61539,
0.93265,
1.8771299999999995
],
[
-1.5793324482746122e-16,
1.86529,
1.8771299999999995
],
[
1.61539,
0.93265,
7.16907
],
[
-1.5793324482746122e-16,
1.86529,
7.16907
],
[
0,
0,
0
],
[
0,
0,
4.5231
]
] | [{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"B",
"B",
"B",
"B",
"Ho",
"Rb"
] | 2024-11-01 00:00:00 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
9.28837587,
0,
0
],
[
0,
9.28837587,
0
],
[
0,
0,
6.77320391
]
] | -31.8855 | [
0,
0,
0,
0,
0.002,
0
] | [
[
0,
0,
-0.009362
],
[
0,
0,
-0.009362
],
[
0,
0,
0.009362
],
[
0,
0,
0.009362
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.011141 | null | pbe | true | 84acbe37b17e97d13f372c55f245521e_191_Rb1Ho1B4 |
[
"B",
"Ir",
"Mg"
] | 14 | A3B3C | B3Ir3Mg | Mg2 B6 Ir6 | 3 | [
1,
1,
1
] | 3 | [
[
3.69077674,
0,
0
],
[
0,
6.27279253,
-3.62109885
],
[
0,
0.0000669,
7.2436383
]
] | agm005961172 | [
[
0.922694185,
4.182047728135807,
0.0004587414146713112
],
[
2.768082555,
2.090811701864194,
3.6220807085853286
],
[
0.922694185,
0.33086701071213487,
3.025672205878952
],
[
0.922694185,
3.487040738626767,
2.396418019227391
],
[
0.922694185,
2.4548186073548206,
5.44456239485744
],
[
2.768082555,
5.941992419287866,
0.5968672441210479
],
[
2.768082555,
2.785818691373234,
1.2261214307726083
],
[
2.768082555,
3.8180408226451794,
-1.822022944857441
],
[
0.922694185,
4.27659160915025,
4.364796474562367
],
[
0.922694185,
0.3553938731544799,
5.143396645908503
],
[
0.922694185,
1.6412688528589352,
1.3578864796764598
],
[
2.768082555,
1.9962678208497509,
-0.7422570245623682
],
[
2.768082555,
5.91746555684552,
-1.5208571959085029
],
[
2.768082555,
4.631590577141065,
2.2646529703235396
]
] | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Mg",
"Mg",
"B",
"B",
"B",
"B",
"B",
"B",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.42857142857142855,
0.42857142857142855,
0.14285714285714285
] | [
[
0.09480966,
0,
0
],
[
0,
0.17199531,
-0.08167266
],
[
0,
-0.08167255,
0.1300232
]
] | -99.644367 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00078727,
0.00087448
],
[
0,
0.00078727,
-0.00087448
],
[
0,
0.00032765,
0.0007891
],
[
0,
0.00059995,
-0.00501187
],
[
0,
0.00069946,
-0.00024335
],
[
0,
-0.00032765,
-0.0007891
],
[
0,
-0.00059995,
0.00501187
],
[
0,
-0.00069946,
0.00024335
],
[
0,
-0.00365793,
0.00023383
],
[
0,
-0.00048261,
-0.00349878
],
[
0,
0.00224704,
0.00468977
],
[
0,
0.00365793,
-0.00023383
],
[
0,
0.00048261,
0.00349878
],
[
0,
-0.00224704,
-0.00468977
]
] | 0.000005 | 5.406972 | pbe | true | fc51520e5f577946ce5576f0f18279a4_176_Mg2B6Ir6 |
[
"B",
"Ir",
"Sm"
] | 21 | A12B7C2 | B7Ir12Sm2 | Sm2 B7 Ir12 | 3 | [
1,
1,
1
] | 3 | [
[
3.96159902,
0,
0
],
[
0,
7.76717673,
-4.48438111
],
[
0,
-2.2e-7,
8.96876166
]
] | agm005664779 | [
[
1.98079951,
0,
0
],
[
0,
5.17812033572565,
-0.00000467104759028501
],
[
0,
2.58905617427435,
4.4843852210475905
],
[
0,
0.07285633502198269,
6.931729557687096
],
[
0,
5.966626496604478,
5.439801045301045
],
[
0,
1.7276935360453083,
1.081611472480432
],
[
1.98079951,
4.7837570352679615,
2.1839539654323237
],
[
1.98079951,
7.266658223580123,
-0.7504510797813359
],
[
1.98079951,
3.483938058823906,
-1.4335125489440765
],
[
1.98079951,
6.8777812654504205,
1.5508169410422272
],
[
1.98079951,
5.671333310038769,
-2.2473603930427166
],
[
1.98079951,
2.9852386645108107,
0.6965428920004892
],
[
1.98079951,
1.9883091424078996,
6.028343391829577
],
[
1.98079951,
4.226552317121396,
4.2326592424127085
],
[
1.98079951,
1.5523225199758857,
3.1921262571463727
],
[
0,
0.5374751436353351,
4.848222215205548
],
[
0,
3.9299542440415896,
6.079178756205722
],
[
0,
3.2997469023232955,
2.525732269827071
],
[
0,
5.869692885960082,
3.216880959941903
],
[
0,
7.618231431158169,
-2.2073624768516087
],
[
0,
2.0464289228817494,
-1.0095190430902958
]
] | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Sm",
"Sm",
"B",
"B",
"B",
"B",
"B",
"B",
"B",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.5714285714285714,
0.09523809523809523
] | [
[
-0.38712838,
0,
0
],
[
0,
-0.5568716,
0.00000114
],
[
0,
-0.00000108,
-0.5568714
]
] | -170.562719 | [
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,
-0.00347111,
0.00154808
],
[
0,
0.00307623,
0.00223203
],
[
0,
0.00039488,
-0.0037801
],
[
0,
-0.00013857,
-0.00085579
],
[
0,
-0.00067185,
0.00054791
],
[
0,
0.00081043,
0.00030789
],
[
0,
-0.00212373,
0.0015421
],
[
0,
0.00239736,
0.00106815
],
[
0,
-0.00027364,
-0.00261025
],
[
0,
0.00127374,
-0.00051652
],
[
0,
-0.00108419,
-0.00084483
],
[
0,
-0.00018955,
0.00136135
],
[
0,
0.00089181,
0.00383306
],
[
0,
0.00287362,
-0.00268886
],
[
0,
-0.00376543,
-0.0011442
],
[
0,
0.00241649,
0.00098955
],
[
0,
-0.00035127,
-0.00258752
],
[
0,
-0.00206522,
0.00159796
]
] | 0 | 8.547221 | pbe | true | b618d0ab31d4ce5ca38c2e5bc2188e5c_174_Sm2B7Ir12 |
[
"B",
"K",
"Pb"
] | 5 | A3BC | BKPb3 | K1 B1 Pb3 | 3 | [
1,
1,
1
] | 3 | [
[
5.98510124,
0,
0
],
[
0,
5.98510124,
0
],
[
0,
0,
5.98510124
]
] | agm002408806 | [
[
0,
2.99255062,
0
],
[
0,
0,
2.99255062
],
[
2.99255062,
0,
0
],
[
0,
0,
0
],
[
2.99255062,
2.99255062,
2.99255062
]
] | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}] | [
"Pb",
"Pb",
"Pb",
"K",
"B"
] | 2023-11-16 06:57:59 | [
0.2,
0.2,
0.6
] | [
[
0.39104912,
0,
0
],
[
0,
0.39104912,
0
],
[
0,
0,
0.39104912
]
] | -9.560141 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 3.311789 | pbe | true | dd111a57de5eeab95098b83d71324b1e_221_K1B1Pb3 |
[
"B",
"K",
"N"
] | 4 | A2BC | B2KN | K1 B2 N1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.04232177,
3.04232177
],
[
3.04232177,
0,
3.04232177
],
[
3.04232177,
3.04232177,
0
]
] | agm002638493 | [
[
3.04232177,
3.04232177,
3.04232177
],
[
1.521160885,
1.521160885,
1.521160885
],
[
4.563482655,
4.563482655,
4.563482655
],
[
0,
0,
0
]
] | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"K",
"B",
"B",
"N"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
3.136659,
0,
0
],
[
0,
3.136659,
0
],
[
0,
0,
3.136659
]
] | -11.678968 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.041986 | pbe | true | 2e162124425194c2dd4c346575e485e8_225_K1B2N1 |
[
"B",
"K",
"Pt"
] | 7 | A3B2C2 | B2K2Pt3 | K2 B2 Pt3 | 3 | [
1,
1,
1
] | 3 | [
[
3.13404401,
-0.11648135,
-0.78504921
],
[
-2.06968733,
7.6258135,
3.52441307
],
[
-1.40708414,
1.52629287,
7.26833387
]
] | agm003304555 | [
[
0.121557123261261,
6.3286778891892705,
5.79116597287458
],
[
-0.46428458326126076,
2.7069471308107294,
4.216531757125419
],
[
1.7500201964994606,
1.317431369152648,
0.11515483144457278
],
[
-2.0927476564994603,
7.718193650847352,
9.892542898555428
],
[
0,
0,
0
],
[
0.7312274480058404,
4.959537182212527,
1.829540320899882
],
[
-1.07395490800584,
4.076087837787472,
8.178157409100118
]
] | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"K",
"K",
"B",
"B",
"Pt",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.2857142857142857,
0.42857142857142855
] | [
[
-0.13087115,
0.01868088,
0.07378226
],
[
0.01868087,
-0.16646682,
0.02036473
],
[
0.07378208,
0.02036451,
0.17927673
]
] | -35.739156 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0.00021877,
0.00288491,
0.00103359
],
[
-0.00021877,
-0.00288491,
-0.00103359
],
[
-0.00207181,
0.00294851,
0.00001948
],
[
0.00207181,
-0.00294851,
-0.00001948
],
[
0,
0,
0
],
[
-0.00073698,
0.00251399,
-0.00369641
],
[
0.00073698,
-0.00251399,
0.00369641
]
] | 0.000007 | 1.853305 | pbe | true | 6811a40495702ee0eb02e9841a7ec01c_2_K2B2Pt3 |