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[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.15343349,
0.30569236,
0.46019756
],
[
7.55834022,
3.07301459,
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],
[
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]
] | agm004130335 | [
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] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
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"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
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] | -15.82223 | -16.43623 | [
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]
] | pbe | true | 8 | agm004130335-pbe-63 | 63 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
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] | 2024-04-26 00:00:00 | [
0.5,
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] | pbe | true | 8 | agm004130335-pbe-64 | 64 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
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[
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] | agm004130335 | [
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] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
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] | 2024-04-26 00:00:00 | [
0.5,
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] | -15.82223 | -16.43623 | [
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[
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[
0.0051733,
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]
] | pbe | true | 8 | agm004130335-pbe-65 | 65 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.15360764,
0.30576501,
0.46097221
],
[
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3.07301995,
0.46097221
],
[
2.25469624,
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4.07161391
]
] | agm004130335 | [
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0.9365897577482528,
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3.625805822695457
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2.248324552870381,
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] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
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[
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],
[
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]
] | -15.822242 | -16.436242 | [
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[
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[
0.00800953,
0.00172239,
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],
[
0.00236631,
0.00050886,
0.00067417
]
] | pbe | true | 8 | agm004130335-pbe-66 | 66 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.15399164,
0.30588923,
0.46173578
],
[
7.55892995,
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0.46173578
],
[
2.25520645,
0.48496636,
4.07126993
]
] | agm004130335 | [
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1.3331667805816643
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2.848191419784156
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.23479472,
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0.04653271
],
[
-0.03242854,
0.37862143,
0.01000653
],
[
0.04653267,
0.01000652,
-0.04586955
]
] | -15.82225 | -16.43625 | [
[
0.00156133,
0.00033575,
0.00145373
],
[
-0.00788127,
-0.00169481,
0.00709639
],
[
0.00611458,
0.0013149,
-0.01036823
],
[
0.00020537,
0.00004416,
0.00181811
]
] | pbe | true | 8 | agm004130335-pbe-67 | 67 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.15475965,
0.30613766,
0.46326292
],
[
7.5597322,
3.07315381,
0.46326292
],
[
2.25622686,
0.48518579,
4.07058198
]
] | agm004130335 | [
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4.35553943541136,
0.9366282658691342,
1.3335547125649776
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[
14.171717496215454,
3.047528644871879,
0.6103691320256779
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2.9428025333946013,
3.6282655126455032
],
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10.45859627095839,
2.2490479158643852,
2.8499982127638415
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
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[
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] | -15.822252 | -16.436252 | [
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0.00365138
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] | pbe | true | 8 | agm004130335-pbe-68 | 68 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
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0.46264428
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3.07311766,
0.46264428
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[
2.2558135,
0.4850969,
4.07086066
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] | agm004130335 | [
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4.355491130764359,
0.9366178785791676,
1.3333975672863116
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] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
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[
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[
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] | -15.822253 | -16.436253 | [
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[
0.00210328,
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[
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0.00222507
]
] | pbe | true | 8 | agm004130335-pbe-69 | 69 | 0 |
[
"Au",
"Cl",
"Ir"
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1,
1,
1
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[
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0.25
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] | pbe | true | 8 | agm004130335-pbe-7 | 7 | 0 |
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1
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] | pbe | true | 8 | agm004130335-pbe-70 | 70 | 0 |
[
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1,
1,
1
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2.25800277,
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-0.1590497
]
] | -15.822276 | -16.436276 | [
[
0.00615979,
0.00132462,
0.00344017
],
[
-0.00416255,
-0.00089513,
0.00313036
],
[
0.00144509,
0.00031076,
-0.00944234
],
[
-0.00344233,
-0.00074025,
0.00287182
]
] | pbe | true | 8 | agm004130335-pbe-71 | 71 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.15916041,
0.30635136,
0.46489284
],
[
7.56383179,
3.07476805,
0.46489284
],
[
2.25828762,
0.48562894,
4.06999007
]
] | agm004130335 | [
[
4.357640754731427,
0.9370801391472396,
1.3342289721205036
],
[
14.17826894700087,
3.0489374879217097,
0.6136759739714135
],
[
13.693348769278384,
2.9446587947702394,
3.6292445919245377
],
[
10.465653458989323,
2.2505655131608107,
2.852299766983546
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.03905089,
0.04671562,
-0.22545628
],
[
0.04671562,
-0.24624355,
-0.04848279
],
[
-0.22545638,
-0.04848282,
-0.19763004
]
] | -15.822276 | -16.436276 | [
[
0.00661271,
0.00142202,
0.00356439
],
[
-0.00440818,
-0.00094795,
0.00294674
],
[
0.00101503,
0.00021827,
-0.00995298
],
[
-0.00321956,
-0.00069234,
0.00344186
]
] | pbe | true | 8 | agm004130335-pbe-72 | 72 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.15975845,
0.30650234,
0.46455174
],
[
7.56443902,
3.07487626,
0.46455174
],
[
2.25832674,
0.48563736,
4.06937456
]
] | agm004130335 | [
[
4.357996621630917,
0.9371566691076552,
1.3339894750677095
],
[
14.179046677802138,
3.0491047377192224,
0.6132109615859828
],
[
13.694449498000543,
2.9448955080962187,
3.627837917366048
],
[
10.466490830324426,
2.250745591263118,
2.851782176689225
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.00258781,
0.03357702,
-0.14703591
],
[
0.03357702,
-0.14633264,
-0.03161904
],
[
-0.14703601,
-0.03161907,
-0.07873695
]
] | -15.822279 | -16.436279 | [
[
0.00197813,
0.00042538,
0.00086301
],
[
-0.0008292,
-0.00017831,
0.000536
],
[
0.00256219,
0.00055098,
-0.00479384
],
[
-0.00371112,
-0.00079805,
0.00339482
]
] | pbe | true | 8 | agm004130335-pbe-73 | 73 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.16030166,
0.30663947,
0.46424191
],
[
7.56499059,
3.07497454,
0.46424191
],
[
2.25836227,
0.485645,
4.06881547
]
] | agm004130335 | [
[
4.358319991015042,
0.9372262037848105,
1.3337719211292767
],
[
14.179753162953967,
3.049256648988626,
0.6127885584386084
],
[
13.695449421780086,
2.9451105230143173,
3.6265602734423146
],
[
10.467251319581603,
2.2509091202525555,
2.851312033393117
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.06846022,
0.02437638,
-0.08627099
],
[
0.02437638,
-0.03965366,
-0.01855197
],
[
-0.08627107,
-0.01855199,
0.03932425
]
] | -15.822282 | -16.436282 | [
[
-0.00176025,
-0.00037853,
-0.00092283
],
[
0.00159933,
0.00034392,
-0.00144321
],
[
0.00386929,
0.00083206,
-0.00085932
],
[
-0.00370837,
-0.00079746,
0.00322536
]
] | pbe | true | 8 | agm004130335-pbe-74 | 74 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.16030166,
0.30663947,
0.46424191
],
[
7.56499059,
3.07497454,
0.46424191
],
[
2.25836227,
0.485645,
4.06881547
]
] | agm004130335 | [
[
4.358319991015042,
0.9372262037848105,
1.3337719211292767
],
[
16.438115432953968,
3.534901648988626,
4.681604028438608
],
[
13.695449421780086,
2.9451105230143173,
3.6265602734423146
],
[
10.467251319581603,
2.2509091202525555,
2.851312033393117
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
4.0190076,
0.9884831,
1.54958026
],
[
0.9884831,
-0.3651025,
0.33322639
],
[
1.54958018,
0.33322637,
-1.43843208
]
] | -15.862954 | -16.476954 | [
[
-0.0094755,
-0.00203764,
0.00224443
],
[
0.00640291,
0.0013769,
-0.00399493
],
[
0.00436305,
0.00093824,
0.00048564
],
[
-0.00129046,
-0.0002775,
0.00126487
]
] | pbe | true | 8 | agm004130335-pbe-75 | 75 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.18311747,
0.31211024,
0.47239129
],
[
7.5880384,
3.07936643,
0.47239129
],
[
2.26906313,
0.48794614,
4.06733706
]
] | agm004130335 | [
[
4.3716983564878324,
0.9401031285285069,
1.337352234483332
],
[
16.490247330635146,
3.5461122526147104,
4.69484807214986
],
[
13.738550022254962,
2.9543790091818076,
3.6380441660127474
],
[
10.500051948333617,
2.257962668589741,
2.860054636801886
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
1.66595277,
0.64781724,
1.14437286
],
[
0.64781724,
-1.20723959,
0.24608937
],
[
1.14437287,
0.24608937,
-2.40954796
]
] | -15.863721 | -16.477721 | [
[
0.01129612,
0.00242915,
0.00859673
],
[
-0.01563601,
-0.00336242,
-0.00131295
],
[
-0.00397388,
-0.00085455,
-0.01086112
],
[
0.00831376,
0.00178782,
0.00357735
]
] | pbe | true | 8 | agm004130335-pbe-76 | 76 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.22531658,
0.32222873,
0.48746402
],
[
7.63066662,
3.08748946,
0.48746402
],
[
2.28885496,
0.49220224,
4.06460267
]
] | agm004130335 | [
[
4.396438029187014,
0.9454232226317649,
1.3439721391828652
],
[
16.586670240757055,
3.566847326455093,
4.719345503825783
],
[
13.818268922373843,
2.971522001851395,
3.659285004591109
],
[
10.560718207682088,
2.2710085240617475,
2.876224127400243
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-2.55082636,
0.0165336,
0.45684894
],
[
0.0165336,
-2.624156,
0.09824217
],
[
0.45684889,
0.09824216,
-4.07201408
]
] | -15.864142 | -16.478142 | [
[
0.04953675,
0.01065253,
0.02081467
],
[
-0.05519396,
-0.01186907,
0.00216361
],
[
-0.02114066,
-0.00454615,
-0.0306658
],
[
0.02679787,
0.00576269,
0.00768751
]
] | pbe | true | 8 | agm004130335-pbe-77 | 77 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.23376683,
0.32519829,
0.49248972
],
[
7.63959059,
3.08825611,
0.49248972
],
[
2.29407286,
0.49332431,
4.06039744
]
] | agm004130335 | [
[
4.402513622999891,
0.9467297371004343,
1.345597652518241
],
[
16.60671134240854,
3.5711570274756026,
4.724451909465808
],
[
13.83513861715923,
2.9751497138803646,
3.6635292275787514
],
[
10.57421209449161,
2.2739102916103553,
2.879863369833226
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-1.62318106,
-0.24861749,
0.07082626
],
[
-0.24861749,
-0.52051533,
0.01523069
],
[
0.07082625,
0.01523069,
-2.58607022
]
] | -15.864477 | -16.478477 | [
[
0.04077925,
0.00876929,
0.02321596
],
[
-0.04448904,
-0.00956706,
-0.00984086
],
[
-0.01959721,
-0.00421424,
-0.02762859
],
[
0.02330701,
0.00501201,
0.01425349
]
] | pbe | true | 8 | agm004130335-pbe-78 | 78 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.24234289,
0.32821206,
0.49759025
],
[
7.64864743,
3.08903417,
0.49759025
],
[
2.29936844,
0.49446309,
4.05612961
]
] | agm004130335 | [
[
4.4086803620396555,
0.9480558514651507,
1.347247186926312
],
[
16.627050079250576,
3.5755307313440152,
4.72963402548191
],
[
13.852259156942546,
2.978831366653866,
3.6678372117709257
],
[
10.587907301767217,
2.2768553505369686,
2.883556850820852
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.65492428,
-0.51791661,
-0.32472592
],
[
-0.51791661,
1.64213414,
-0.06983004
],
[
-0.32472606,
-0.06983007,
-1.06010289
]
] | -15.864606 | -16.478606 | [
[
0.0309337,
0.00665208,
0.02583013
],
[
-0.03299331,
-0.00709498,
-0.02274665
],
[
-0.0177121,
-0.00380886,
-0.02379704
],
[
0.01977171,
0.00425177,
0.02071357
]
] | pbe | true | 8 | agm004130335-pbe-79 | 79 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.9569942,
0.01507933,
0.02147865
],
[
6.34820092,
2.84610974,
0.02147865
],
[
1.65395073,
0.35567053,
4.35063919
]
] | agm004130335 | [
[
3.5307437354673534,
0.759261724993285,
1.188096955998083
],
[
12.284124525511286,
2.641614986750336,
0.3687363843876057
],
[
11.482948648625744,
2.4693277253100363,
3.1933296924766643
],
[
8.446096985395615,
1.816274032946343,
1.8831890021376472
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.02202243,
-0.41926283,
0.22433865
],
[
-0.41926283,
1.88153264,
0.04824246
],
[
0.22433852,
0.04824243,
-0.07060521
]
] | -15.6944 | -16.3084 | [
[
-0.00476376,
-0.00102441,
-0.0160597
],
[
-0.0015045,
-0.00032353,
-0.02901051
],
[
-0.01717246,
-0.00369282,
0.01606531
],
[
0.02344072,
0.00504076,
0.0290049
]
] | pbe | true | 8 | agm004130335-pbe-8 | 8 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.24149281,
0.32745181,
0.49713092
],
[
7.64755997,
3.08937776,
0.49713092
],
[
2.29896351,
0.49437601,
4.05446645
]
] | agm004130335 | [
[
4.408730072708462,
0.9480665393456701,
1.3470886105929027
],
[
16.624231848665225,
3.574924683014837,
4.726796943713843
],
[
13.850131774498486,
2.978373881772075,
3.6654578305566226
],
[
10.586947052117463,
2.2766488508111786,
2.882477380681295
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.38258799,
-0.3789303,
-0.19339891
],
[
-0.3789303,
1.2980398,
-0.04158908
],
[
-0.19339874,
-0.04158904,
-0.78033874
]
] | -15.864756 | -16.478756 | [
[
0.01903986,
0.00409439,
0.01720855
],
[
-0.02818953,
-0.00606196,
-0.02527016
],
[
-0.00983081,
-0.00211405,
-0.01231079
],
[
0.01898049,
0.00408162,
0.0203724
]
] | pbe | true | 8 | agm004130335-pbe-80 | 80 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.23894255,
0.32517106,
0.49575293
],
[
7.64429758,
3.09040854,
0.49575293
],
[
2.29774874,
0.49411478,
4.04947696
]
] | agm004130335 | [
[
4.408878479340286,
0.9480984524721869,
1.3466108586984749
],
[
16.615778120631926,
3.5731067656122266,
4.718287435354192
],
[
13.843750051110863,
2.977001535010292,
3.6583213695324113
],
[
10.584065523916927,
2.276029196905294,
2.879237386414921
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.40645611,
0.03707485,
0.22034631
],
[
0.03707485,
0.24202211,
0.04738393
],
[
0.22034616,
0.0473839,
0.0540601
]
] | -15.864962 | -16.478962 | [
[
-0.01796287,
-0.00386279,
-0.00883541
],
[
-0.0131158,
-0.00282046,
-0.0334318
],
[
0.01414688,
0.00304219,
0.02179194
],
[
0.01693178,
0.00364106,
0.02047528
]
] | pbe | true | 8 | agm004130335-pbe-81 | 81 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.23993983,
0.32492698,
0.49628473
],
[
7.64510637,
3.09104101,
0.49628473
],
[
2.29830452,
0.4942343,
4.04888508
]
] | agm004130335 | [
[
4.409260036211517,
0.948180506273495,
1.3467174807698692
],
[
16.61718243310086,
3.573408763015117,
4.71745533589831
],
[
13.845769464527363,
2.9774358037616606,
3.6591060658002235
],
[
10.586165025010724,
2.276480686109408,
2.8803574774572906
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.23480835,
0.12792826,
0.22876344
],
[
0.12792826,
-0.33257777,
0.04919398
],
[
0.22876341,
0.04919397,
-0.05466516
]
] | -15.865057 | -16.479057 | [
[
-0.01121732,
-0.00241221,
-0.00489467
],
[
-0.01504756,
-0.00323587,
-0.02975726
],
[
0.01033883,
0.00222329,
0.01393197
],
[
0.01592605,
0.00342478,
0.02071996
]
] | pbe | true | 8 | agm004130335-pbe-82 | 82 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.24293169,
0.32419474,
0.49788016
],
[
7.64753274,
3.0929384,
0.49788016
],
[
2.29997185,
0.49459285,
4.04710944
]
] | agm004130335 | [
[
4.410404120165105,
0.9484265335862296,
1.347037074490253
],
[
16.62139395860877,
3.574314422095904,
4.714960830795885
],
[
13.851828352773632,
2.978738725083005,
3.6614597593385083
],
[
10.59246442735714,
2.2778353284061925,
2.883716745332957
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.29614118,
0.38642389,
0.26398553
],
[
0.38642389,
-2.01000447,
0.05676824
],
[
0.2639858,
0.0567683,
-0.46031511
]
] | -15.865228 | -16.479228 | [
[
0.00712911,
0.00153307,
0.00765516
],
[
-0.01849244,
-0.00397667,
-0.01871294
],
[
-0.00200495,
-0.00043115,
-0.00976172
],
[
0.01336828,
0.00287475,
0.0208195
]
] | pbe | true | 8 | agm004130335-pbe-83 | 83 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.24441318,
0.32383215,
0.49867017
],
[
7.64873422,
3.09387794,
0.49867017
],
[
2.30079747,
0.49477039,
4.04623019
]
] | agm004130335 | [
[
4.410970569257692,
0.9485483425238936,
1.3471952654079131
],
[
16.623478915370246,
3.5747627703106915,
4.7137259598396275
],
[
13.854828733742933,
2.9793839302775535,
3.6626251491374613
],
[
10.59558395662913,
2.2785061568878615,
2.8853799506149986
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.55864256,
0.51356269,
0.28305201
],
[
0.51356269,
-2.83639052,
0.06086835
],
[
0.28305214,
0.06086838,
-0.64904649
]
] | -15.865248 | -16.479248 | [
[
0.01636053,
0.00351822,
0.01351477
],
[
-0.02049419,
-0.00440713,
-0.01312108
],
[
-0.00797425,
-0.00171481,
-0.02179877
],
[
0.01210791,
0.00260372,
0.02140508
]
] | pbe | true | 8 | agm004130335-pbe-84 | 84 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.2446125,
0.32395445,
0.4990988
],
[
7.64896619,
3.09384839,
0.4990988
],
[
2.30109569,
0.49483452,
4.04577695
]
] | agm004130335 | [
[
4.411137470952062,
0.9485842345072475,
1.347355088518899
],
[
16.623645242986147,
3.57479854151832,
4.713362344148182
],
[
13.855453321040118,
2.9795182464680585,
3.6630469630614186
],
[
10.596449938032633,
2.2786923824547185,
2.886172019729269
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.33414708,
0.51351017,
0.24598907
],
[
0.51351017,
-2.6116621,
0.05289823
],
[
0.2459893,
0.05289828,
-0.48234006
]
] | -15.865298 | -16.479298 | [
[
0.01669235,
0.00358957,
0.01416964
],
[
-0.01851615,
-0.00398177,
-0.01293809
],
[
-0.00921383,
-0.00198137,
-0.02298712
],
[
0.01103763,
0.00237357,
0.02175556
]
] | pbe | true | 8 | agm004130335-pbe-85 | 85 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.24521045,
0.32432134,
0.50038467
],
[
7.64966211,
3.09375974,
0.50038467
],
[
2.30199035,
0.49502691,
4.04441724
]
] | agm004130335 | [
[
4.411638342271542,
0.9486919438269558,
1.347834324365016
],
[
16.624143879550928,
3.5749057715780133,
4.7122721061972435
],
[
13.857327033033767,
2.979921176628215,
3.6643123163511913
],
[
10.599048020143762,
2.2792510829668156,
2.8885477030865476
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.37002546,
0.5068053,
0.13651247
],
[
0.5068053,
-1.87775219,
0.02935605
],
[
0.13651274,
0.02935611,
0.05130371
]
] | -15.865423 | -16.479423 | [
[
0.01879763,
0.0040423,
0.01797483
],
[
-0.01133634,
-0.0024378,
-0.01224272
],
[
-0.01236763,
-0.00265957,
-0.02990854
],
[
0.00490634,
0.00105507,
0.02417643
]
] | pbe | true | 8 | agm004130335-pbe-86 | 86 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.24640636,
0.32505512,
0.50295642
],
[
7.65105394,
3.09358243,
0.50295642
],
[
2.30377968,
0.49541169,
4.04169781
]
] | agm004130335 | [
[
4.412640011940465,
0.9489073438061489,
1.3487923498623287
],
[
16.625139284345618,
3.575119818809759,
4.710094347617579
],
[
13.861074943448239,
2.980727132330005,
3.666842763477932
],
[
10.604245710265676,
2.280368805054087,
2.8932971640421585
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
1.76717097,
0.49496451,
-0.07949286
],
[
0.49496451,
-0.42809056,
-0.01709438
],
[
-0.07949286,
-0.01709438,
1.09786872
]
] | -15.865563 | -16.479563 | [
[
0.02194668,
0.00471948,
0.02453197
],
[
0.00179523,
0.00038605,
-0.01095517
],
[
-0.01924945,
-0.00413946,
-0.04094355
],
[
-0.00449246,
-0.00096607,
0.02736674
]
] | pbe | true | 8 | agm004130335-pbe-87 | 87 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.2469278,
0.32537507,
0.50407775
],
[
7.65166081,
3.09350512,
0.50407775
],
[
2.30455986,
0.49557947,
4.04051208
]
] | agm004130335 | [
[
4.413076871073224,
0.9490012905822871,
1.3492099856432032
],
[
16.6255729157413,
3.5752130798795307,
4.709145298334015
],
[
13.862708976624914,
2.981078528989994,
3.667945997381402
],
[
10.606512229529073,
2.2808562114035915,
2.895367618154704
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
2.38566033,
0.4889207,
-0.1728428
],
[
0.4889207,
0.21720427,
-0.03716863
],
[
-0.17284306,
-0.03716869,
1.56674028
]
] | -15.865577 | -16.479577 | [
[
0.02335572,
0.00502248,
0.02778127
],
[
0.00868059,
0.0018667,
-0.01070167
],
[
-0.02257736,
-0.0048551,
-0.04699831
],
[
-0.00945894,
-0.00203408,
0.02991871
]
] | pbe | true | 8 | agm004130335-pbe-88 | 88 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.25030445,
0.32626594,
0.5049994
],
[
7.65510518,
3.09408106,
0.5049994
],
[
2.30600878,
0.49589105,
4.04030698
]
] | agm004130335 | [
[
4.4153007127981585,
0.949479511531264,
1.3500744782444787
],
[
16.63202500364336,
3.5766005537506222,
4.70881327624495
],
[
13.868938517667324,
2.9824181461097785,
3.6689299764127945
],
[
10.612281949945253,
2.282096947811806,
2.897946729197766
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
2.22861701,
0.45817415,
-0.13146549
],
[
0.45817415,
0.19652772,
-0.02827073
],
[
-0.1314656,
-0.02827076,
1.31391965
]
] | -15.865696 | -16.479696 | [
[
0.02098569,
0.00451283,
0.02142722
],
[
0.00910942,
0.00195892,
-0.0089051
],
[
-0.02146019,
-0.00461486,
-0.041075
],
[
-0.00863493,
-0.00185688,
0.02855288
]
] | pbe | true | 8 | agm004130335-pbe-89 | 89 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
6.96703121,
0.01701468,
0.02886038
],
[
6.35814625,
2.84847145,
0.02886038
],
[
1.66106136,
0.35719962,
4.34657267
]
] | agm004130335 | [
[
3.538814820372707,
0.7609973544360414,
1.192618132574116
],
[
12.299713327159,
2.6449672471897543,
0.37485751481198515
],
[
11.50591979362982,
2.474267506557789,
3.2006934717367974
],
[
8.460087748838474,
1.8192826468164158,
1.8959917858771005
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.76333485,
-0.34614013,
0.46949954
],
[
-0.34614013,
0.77186233,
0.10096259
],
[
0.46949992,
0.10096267,
-0.4684276
]
] | -15.694643 | -16.308643 | [
[
-0.02566107,
-0.00551823,
-0.01614542
],
[
0.00072994,
0.00015697,
-0.03115818
],
[
-0.02506449,
-0.00538994,
0.02073245
],
[
0.04999562,
0.01075121,
0.02657114
]
] | pbe | true | 8 | agm004130335-pbe-9 | 9 | 0 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.26043439,
0.32893854,
0.50776434
],
[
7.66543829,
3.09580889,
0.50776434
],
[
2.31035553,
0.49682578,
4.03969168
]
] | agm004130335 | [
[
4.4219732219519265,
0.9509143843280284,
1.3526676220552778
],
[
16.651374910372315,
3.580761602944546,
4.707817953922863
],
[
13.887626365803667,
2.9864368268454613,
3.6718820405419033
],
[
10.62959602687209,
2.285820210881964,
2.9056832834799557
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
1.81561,
0.36798677,
-0.01196073
],
[
0.36798677,
0.18351886,
-0.00257207
],
[
-0.01196091,
-0.00257211,
0.60643389
]
] | -15.86598 | -16.47998 | [
[
0.01650518,
0.00354932,
0.00119894
],
[
0.00730144,
0.00157012,
-0.00007812
],
[
-0.01537369,
-0.003306,
-0.02648887
],
[
-0.00843294,
-0.00181344,
0.02536805
]
] | pbe | true | 8 | agm004130335-pbe-90 | 90 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.28069428,
0.33428376,
0.51329421
],
[
7.68610452,
3.09926456,
0.51329421
],
[
2.31904903,
0.49869526,
4.03846109
]
] | agm004130335 | [
[
4.43532323249274,
0.9537852150744951,
1.3578527098517106
],
[
16.690050214674567,
3.5890784729337204,
4.705830276861365
],
[
13.925000264454422,
2.994473835811311,
3.677787197118686
],
[
10.66424584018778,
2.2932714211935217,
2.921153550783628
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.92380033,
0.17224127,
0.24784078
],
[
0.17224127,
0.1598776,
0.05329642
],
[
0.2478407,
0.05329641,
-0.81304503
]
] | -15.866207 | -16.480207 | [
[
0.00510429,
0.00109764,
-0.03791395
],
[
0.00666928,
0.00143418,
0.01552211
],
[
-0.00458305,
-0.00098555,
0.00337018
],
[
-0.00719052,
-0.00154627,
0.01902167
]
] | pbe | true | 8 | agm004130335-pbe-91 | 91 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.28642329,
0.33556371,
0.51465688
],
[
7.69185325,
3.1004528,
0.51465688
],
[
2.32145207,
0.49921202,
4.0372057
]
] | agm004130335 | [
[
4.439015061453827,
0.9545791137010371,
1.357394981148738
],
[
16.70211159046512,
3.5916721741855824,
4.706255477444012
],
[
13.935366718953919,
2.9967030579285723,
3.6788718596714265
],
[
10.672828154127135,
2.2951169791848067,
2.9237763317358243
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.49764696,
0.11463202,
0.29194984
],
[
0.11463202,
-0.01076779,
0.06278177
],
[
0.2919497,
0.06278174,
-0.83492229
]
] | -15.866299 | -16.480299 | [
[
0.00189192,
0.00040685,
-0.02775331
],
[
0.00816188,
0.00175515,
0.01338013
],
[
-0.00816749,
-0.00175636,
-0.00161243
],
[
-0.00188632,
-0.00040564,
0.01598562
]
] | pbe | true | 8 | agm004130335-pbe-92 | 92 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.30361032,
0.33940359,
0.51874488
],
[
7.70909944,
3.10401755,
0.51874488
],
[
2.3286612,
0.50076229,
4.03343954
]
] | agm004130335 | [
[
4.450090858449391,
0.9569608871843623,
1.356025218167394
],
[
16.738290170811528,
3.5994521283240934,
4.707533339066376
],
[
13.96646510426277,
3.003390551328017,
3.6821258908329373
],
[
10.698581289762926,
2.3006550131711507,
2.931638842267688
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.79127441,
-0.0559709,
0.44840485
],
[
-0.0559709,
-0.54303286,
0.09642632
],
[
0.4484051,
0.09642638,
-0.95919371
]
] | -15.866424 | -16.480424 | [
[
-0.00769718,
-0.00165523,
0.00438892
],
[
0.01414895,
0.00304263,
0.0068145
],
[
-0.01670306,
-0.00359188,
-0.018903
],
[
0.01025129,
0.00220447,
0.00769958
]
] | pbe | true | 8 | agm004130335-pbe-93 | 93 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.30644087,
0.34057802,
0.52256585
],
[
7.71216256,
3.10411051,
0.52256585
],
[
2.33156645,
0.50138704,
4.03007581
]
] | agm004130335 | [
[
4.452296732559592,
0.9574352433708646,
1.3561965112022352
],
[
16.74626564237991,
3.6011671919733246,
4.710588946497759
],
[
13.972075859275613,
3.0045971003867487,
3.6845655394545207
],
[
10.704786625970916,
2.301989423715948,
2.9366677882968015
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.2891836,
-0.14054893,
0.14694864
],
[
-0.14054893,
0.91254479,
0.03160028
],
[
0.14694867,
0.03160028,
0.27256925
]
] | -15.866509 | -16.480509 | [
[
-0.01491198,
-0.00320672,
0.00704728
],
[
0.01923726,
0.00413684,
-0.0016276
],
[
-0.0114525,
-0.00246278,
-0.01397697
],
[
0.00712722,
0.00153266,
0.00855729
]
] | pbe | true | 8 | agm004130335-pbe-94 | 94 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.30704995,
0.34083074,
0.52338805
],
[
7.71282168,
3.10413051,
0.52338805
],
[
2.3321916,
0.50152148,
4.029352
]
] | agm004130335 | [
[
4.452771243336691,
0.9575372857916578,
1.3562333957137822
],
[
16.747981685215,
3.6015362226921654,
4.711246505079807
],
[
13.973283226085346,
3.004856742259259,
3.6850905625754153
],
[
10.706121920362964,
2.3022765742569176,
2.937749786630996
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.50864411,
-0.1626925,
0.06923321
],
[
-0.1626925,
1.23021619,
0.01488812
],
[
0.0692336,
0.0148882,
0.5584842
]
] | -15.866512 | -16.480512 | [
[
-0.01682753,
-0.00361864,
0.00858757
],
[
0.02136919,
0.0045953,
-0.00381958
],
[
-0.0114545,
-0.00246321,
-0.01340828
],
[
0.00691283,
0.00148656,
0.00864029
]
] | pbe | true | 8 | agm004130335-pbe-95 | 95 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.31116376,
0.34128593,
0.52668326
],
[
7.71675895,
3.10540665,
0.52668326
],
[
2.33503578,
0.5021331,
4.02794745
]
] | agm004130335 | [
[
4.45490921062897,
0.9579970407990052,
1.3571564344899985
],
[
16.75860071857863,
3.603819772009386,
4.715231283196459
],
[
13.980365616239999,
3.006379761202118,
3.687925309670014
],
[
10.7135206795524,
2.3038676259894904,
2.9429718976435284
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.21115367,
-0.08699841,
-0.05634202
],
[
-0.08699841,
0.59700814,
-0.01211596
],
[
-0.05634224,
-0.012116,
0.39477784
]
] | -15.866581 | -16.480581 | [
[
-0.01151719,
-0.00247669,
-0.00335977
],
[
0.00785707,
0.00168961,
-0.001098
],
[
-0.0029286,
-0.00062977,
-0.00254426
],
[
0.00658873,
0.00141686,
0.00700203
]
] | pbe | true | 8 | agm004130335-pbe-96 | 96 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.31521837,
0.34173457,
0.52993105
],
[
7.72063956,
3.10666443,
0.52993105
],
[
2.33783903,
0.50273592,
4.02656311
]
] | agm004130335 | [
[
4.457015837269106,
0.9584500578496011,
1.358066069069142
],
[
16.769066979706786,
3.6060704747634857,
4.719159440597491
],
[
13.987344950409467,
3.007880623648753,
3.690719445882366
],
[
10.720814448877674,
2.30543610422681,
2.948118018586748
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.03760341,
-0.01190474,
-0.1579124
],
[
-0.01190474,
0.01519638,
-0.03395796
],
[
-0.15791264,
-0.03395801,
0.26686437
]
] | -15.866593 | -16.480593 | [
[
-0.00546488,
-0.00117518,
-0.0143502
],
[
-0.00556244,
-0.00119616,
0.00209889
],
[
0.00462302,
0.00099415,
0.0078573
],
[
0.00640431,
0.0013772,
0.004394
]
] | pbe | true | 8 | agm004130335-pbe-97 | 97 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.31416696,
0.34161823,
0.52908885
],
[
7.71963327,
3.10633827,
0.52908885
],
[
2.33711211,
0.5025796,
4.02692209
]
] | agm004130335 | [
[
4.456469653501583,
0.9583326031629331,
1.3578301983953462
],
[
16.766352848936435,
3.6054868135856375,
4.718140865832668
],
[
13.98553504722277,
3.0074914113413813,
3.6899949180328857
],
[
10.718923323710332,
2.3050294269358456,
2.9467835330083223
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.06969888,
-0.03347613,
-0.15179751
],
[
-0.03347613,
0.0787741,
-0.03264299
],
[
-0.15179777,
-0.03264305,
0.20941083
]
] | -15.866595 | -16.480595 | [
[
-0.00712387,
-0.00153194,
-0.01109556
],
[
-0.00154031,
-0.00033123,
0.00109242
],
[
0.00284874,
0.0006126,
0.00453197
],
[
0.00581543,
0.00125057,
0.00547118
]
] | pbe | true | 8 | agm004130335-pbe-98 | 98 | 1 |
[
"Au",
"Cl",
"Ir"
] | 4 | A2BC | AuClIr | Ir Au2 Cl | 3 | [
1,
1,
1
] | 3 | [
[
8.31418488,
0.34151582,
0.52876716
],
[
7.71960751,
3.10643899,
0.52876716
],
[
2.33694864,
0.50254445,
4.02704698
]
] | agm004130335 | [
[
4.456098391766833,
0.9582527658045294,
1.3572622730254782
],
[
16.76619331729197,
3.60545250659761,
4.717649522036623
],
[
13.985417264049339,
3.007466081973825,
3.689651257355366
],
[
10.719143578522374,
2.3050767905985916,
2.946890157312063
]
] | [{"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Au"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Au",
"Au",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.2007711,
-0.01859949,
-0.12658258
],
[
-0.01859949,
-0.11827883,
-0.0272207
],
[
-0.12658269,
-0.02722072,
0.14900778
]
] | -15.866606 | -16.480606 | [
[
-0.00238312,
-0.00051247,
-0.00574053
],
[
-0.00254633,
-0.00054757,
0.00112414
],
[
-0.00075176,
-0.00016166,
-0.00032429
],
[
0.00568121,
0.0012217,
0.00494067
]
] | pbe | true | 8 | agm004130335-pbe-99 | 99 | 1 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
6.30438847,
0,
0
],
[
3.96022025,
4.90530016,
0
],
[
-4.66348451,
-3.4336862,
2.49139023
]
] | agm004130337 | [
[
5.915553334774401,
2.826952834842925,
0
],
[
3.3015990346383663,
-0.5311407146390208,
1.245695115
],
[
9.658797261526482,
4.61579209152489,
0
],
[
2.1220875564146615,
1.917959939218205,
1.245695115
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-4.04870634,
-0.10657106,
1.17532632
],
[
-0.10657106,
-3.87662323,
-2.45942221
],
[
1.17532632,
-2.45942221,
-6.20490385
]
] | -22.732225 | -23.960225 | [
[
0.12528762,
0.05987305,
0
],
[
-0.12771709,
-0.06103405,
0
],
[
-0.01316506,
-0.00629138,
0
],
[
0.01559452,
0.00745239,
0
]
] | pbe | true | 44 | agm004130337-pbe-0 | 0 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
6.28958478,
-0.00038967,
0.00429747
],
[
3.95061784,
4.89402653,
-0.00429743
],
[
-4.6506234,
-3.42923156,
2.48414338
]
] | agm004130337 | [
[
5.907517799187905,
2.8231127767676933,
2.307578480034711e-8
],
[
3.2885815518021038,
-0.5348649208812504,
1.2442204346447343
],
[
9.635198034544967,
4.604514383646913,
3.763674760043356e-8
],
[
2.118585662062998,
1.9120983015302748,
1.2399229846427327
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
6.13204253,
1.20463232,
-0.97693767
],
[
1.20463232,
4.18695401,
2.04428442
],
[
-0.97693767,
2.04428442,
5.58888813
]
] | -22.732866 | -23.960866 | [
[
-0.06209428,
-0.02967391,
0
],
[
0.02932884,
0.01401581,
0
],
[
0.01931702,
0.00923131,
0
],
[
0.01344841,
0.00642679,
0
]
] | pbe | true | 44 | agm004130337-pbe-1 | 1 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
6.31778809,
0.01345893,
0.00048283
],
[
3.97910955,
4.90727161,
-0.00048281
],
[
-4.68053608,
-3.43950322,
2.48536266
]
] | agm004130337 | [
[
5.940950576552364,
2.839089788084154,
1.153930199998673e-8
],
[
3.2980941411886877,
-0.5281220899286017,
1.2429227498159516
],
[
9.686911792092857,
4.629227594578423,
1.881520459996299e-8
],
[
2.1357514071971138,
1.9221277880587173,
1.2424399298295412
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.25563349,
-0.18883764,
0.10406871
],
[
-0.18883764,
0.04927749,
-0.21776933
],
[
0.10406871,
-0.21776933,
-0.07114847
]
] | -22.733916 | -23.961916 | [
[
0.00598581,
0.00286053,
0
],
[
-0.00493174,
-0.0023568,
0
],
[
-0.00448689,
-0.00214422,
0
],
[
0.00343282,
0.00164049,
0
]
] | pbe | true | 44 | agm004130337-pbe-10 | 10 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
6.31781491,
0.01352628,
0.00047216
],
[
3.97917881,
4.90725017,
-0.00047213
],
[
-4.68059682,
-3.43949959,
2.48532183
]
] | agm004130337 | [
[
5.9410203241804425,
2.8391231164311606,
1.7308994699940638e-8
],
[
3.298091358636598,
-0.5280798259867561,
1.2428970022239016
],
[
9.68696892104604,
4.62925489077265,
2.8222709999971632e-8
],
[
2.135806876136919,
1.922143353782945,
1.2424248572443939
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.17212812,
-0.17047681,
0.09925775
],
[
-0.17047681,
0.10313617,
-0.20770224
],
[
0.09925775,
-0.20770224,
-0.01632549
]
] | -22.733916 | -23.961916 | [
[
0.00137411,
0.00065667,
0
],
[
-0.00308716,
-0.00147531,
0
],
[
-0.00174054,
-0.00083178,
0
],
[
0.00345358,
0.00165041,
0
]
] | pbe | true | 44 | agm004130337-pbe-11 | 11 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
6.31781491,
0.01352628,
0.00047216
],
[
3.97917881,
4.90725017,
-0.00047213
],
[
-4.68059682,
-3.43949959,
2.48532183
]
] | agm004130337 | [
[
5.9410203241804425,
2.8391231164311606,
1.7308994699940638e-8
],
[
3.298091358636598,
-0.5280798259867561,
1.2428970022239016
],
[
5.00637210104604,
1.1897553007726498,
2.48532185822271
],
[
2.135806876136919,
1.922143353782945,
1.2424248572443939
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.12379295,
-0.19701307,
0.09894328
],
[
-0.19701307,
0.19431862,
-0.20704441
],
[
0.09894328,
-0.20704441,
0.08817424
]
] | -22.733669 | -23.961669 | [
[
0.00391576,
0.00187128,
0
],
[
-0.00513599,
-0.00245441,
0
],
[
-0.00112978,
-0.0005399,
0
],
[
0.00235001,
0.00112303,
0
]
] | pbe | true | 44 | agm004130337-pbe-12 | 12 | 1 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
6.31736057,
0.0128071,
0.00083248
],
[
3.97833383,
4.90734843,
-0.00083246
],
[
-4.67972665,
-3.43965058,
2.48559288
]
] | agm004130337 | [
[
5.940459483115951,
2.83885510205061,
1.1539696600029476e-8
],
[
3.2977386872351038,
-0.5287828054281902,
1.2432126848154532
],
[
5.00596535948048,
1.1889940991119006,
2.485592898815034
],
[
2.1356190672115196,
1.922021220064124,
1.242380214829816
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.03410607,
-0.08253796,
0.02203383
],
[
-0.08253796,
0.16737775,
-0.04610731
],
[
0.02203383,
-0.04610731,
0.16221685
]
] | -22.733676 | -23.961676 | [
[
0.00156094,
0.00074595,
0
],
[
-0.00170733,
-0.00081591,
0
],
[
-0.00270398,
-0.00129219,
0
],
[
0.00285037,
0.00136215,
0
]
] | pbe | true | 44 | agm004130337-pbe-13 | 13 | 1 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
6.29565288,
-0.00022994,
0.00253591
],
[
3.95455391,
4.89864764,
-0.00253589
],
[
-4.65589523,
-3.43105754,
2.4871139
]
] | agm004130337 | [
[
5.9108092160076975,
2.824685694464436,
1.1533053600239901e-8
],
[
3.29391998686835,
-0.5333371518394998,
1.2448249098273
],
[
9.644871705332507,
4.609137283134747,
1.8818882199962694e-8
],
[
2.1200208367914466,
1.9145008842403175,
1.2422890098207644
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
1.93001253,
0.66486895,
-0.07917678
],
[
0.66486895,
0.85646825,
0.16568035
],
[
-0.07917678,
0.16568035,
0.69901327
]
] | -22.733507 | -23.961507 | [
[
0.01589021,
0.00759369,
0
],
[
-0.03864026,
-0.01846559,
0
],
[
0.00787175,
0.00376179,
0
],
[
0.01487831,
0.00711012,
0
]
] | pbe | true | 44 | agm004130337-pbe-2 | 2 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
6.30105805,
0.00196065,
0.00257195
],
[
3.95965371,
4.90147722,
-0.00257193
],
[
-4.6610724,
-3.43372522,
2.48742402
]
] | agm004130337 | [
[
5.917994074298353,
2.828119231599011,
1.153525059976665e-8
],
[
3.2944255432301475,
-0.5333885768503863,
1.2449979898231212
],
[
9.65506083290477,
4.614006516563427,
1.881947579978477e-8
],
[
2.1232264469596114,
1.9161322346535694,
1.2424260498221524
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
1.35595744,
0.59876456,
-0.11700445
],
[
0.59876456,
0.38914972,
0.24483754
],
[
-0.11700445,
0.24483754,
0.33986253
]
] | -22.733705 | -23.961705 | [
[
0.01094807,
0.00523192,
0
],
[
-0.01994581,
-0.0095318,
0
],
[
-0.0023835,
-0.00113904,
0
],
[
0.01138124,
0.00543892,
0
]
] | pbe | true | 44 | agm004130337-pbe-3 | 3 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
6.30991409,
0.00554979,
0.002631
],
[
3.96800943,
4.90611331,
-0.00263098
],
[
-4.66955489,
-3.43809605,
2.48793215
]
] | agm004130337 | [
[
5.929769245969837,
2.833746402205654,
1.1538846799927227e-8
],
[
3.295247885662221,
-0.5334756957700759,
1.2452815798162806
],
[
9.671755949469143,
4.621984851003547,
1.8820447399755386e-8
],
[
2.1284806233403297,
1.918806044327613,
1.2426505898244244
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
0.4309815,
0.48124979,
-0.18658782
],
[
0.48124979,
-0.34607901,
0.3904456
],
[
-0.18658782,
0.3904456,
-0.19834535
]
] | -22.733823 | -23.961823 | [
[
-0.00586773,
-0.0028041,
0
],
[
0.00916287,
0.0043788,
0
],
[
-0.01423168,
-0.00680111,
0
],
[
0.01093655,
0.00522641,
0
]
] | pbe | true | 44 | agm004130337-pbe-4 | 4 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
6.31308939,
0.00820111,
0.00180947
],
[
3.97206699,
4.90691847,
-0.00180945
],
[
-4.67367242,
-3.4387757,
2.48732309
]
] | agm004130337 | [
[
5.933857748009251,
2.8357002387332657,
1.153868260011029e-8
],
[
3.296561742556371,
-0.5316368483548608,
1.2445662848163648
],
[
9.677795268416965,
4.624870955537924,
1.8818956000086692e-8
],
[
2.1310036681658517,
1.9200888549324762,
1.2427568248259964
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.15614029,
0.20455557,
-0.03020286
],
[
0.20455557,
-0.48643017,
0.06320219
],
[
-0.03020286,
0.06320219,
-0.52304086
]
] | -22.733875 | -23.961875 | [
[
0.00314874,
0.00150474,
0
],
[
0.00005445,
0.00002602,
0
],
[
-0.01257106,
-0.00600752,
0
],
[
0.00936787,
0.00447676,
0
]
] | pbe | true | 44 | agm004130337-pbe-5 | 5 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
6.31699215,
0.01145983,
0.00079972
],
[
3.97705412,
4.90790808,
-0.0007997
],
[
-4.67873327,
-3.43961106,
2.48657451
]
] | agm004130337 | [
[
5.93888276203533,
2.8381016088835564,
1.153848079999938e-8
],
[
3.2981765595582546,
-0.5293767582565849,
1.2436871198164678
],
[
9.685217462097299,
4.6284178965919,
1.8817124400002418e-8
],
[
2.1341056213091143,
1.921665967781129,
1.242887409827927
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.74617737,
-0.07737598,
0.14773494
],
[
-0.07737598,
-0.62123994,
-0.30914167
],
[
0.14773494,
-0.30914167,
-0.88332194
]
] | -22.733889 | -23.961889 | [
[
0.01521124,
0.00726922,
0
],
[
-0.00930202,
-0.00444529,
0
],
[
-0.01096046,
-0.00523784,
0
],
[
0.00505123,
0.00241391,
0
]
] | pbe | true | 44 | agm004130337-pbe-6 | 6 | 0 |
[
"Cl",
"Fe",
"W"
] | 4 | A2BC | ClFeW | Fe W Cl2 | 3 | [
1,
1,
1
] | 3 | [
[
6.31755836,
0.01288193,
0.0005743
],
[
3.97851629,
4.90745532,
-0.00057427
],
[
-4.68001574,
-3.43953435,
2.48571244
]
] | agm004130337 | [
[
5.940353731560112,
2.8388045674835625,
1.7308597500035293e-8
],
[
3.2981179779362355,
-0.52848420170026,
1.2431433772241511
],
[
9.686422757098974,
4.628993896329393,
2.8223637900089485e-8
],
[
2.1352763154439307,
1.921994463683933,
1.242569092243613
]
] | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}] | [
"Fe",
"W",
"Cl",
"Cl"
] | 2024-04-26 00:00:00 | [
0.5,
0.25,
0.25
] | [
[
-0.29803674,
-0.18815678,
0.12265759
],
[
-0.18815678,
0.00577498,
-0.25666741
],
[
0.12265759,
-0.25666741,
-0.15260585
]
] | -22.733913 | -23.961913 | [
[
0.00931653,
0.00445223,
0
],
[
-0.00591767,
-0.00282797,
0
],
[
-0.00660275,
-0.00315535,
0
],
[
0.00320389,
0.00153109,
0
]
] | pbe | true | 44 | agm004130337-pbe-7 | 7 | 0 |
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