elements
listlengths 1
9
| nsites
int32 1
444
| chemical_formula_anonymous
stringlengths 1
18
| chemical_formula_reduced
stringlengths 1
23
| chemical_formula_descriptive
stringlengths 1
34
| nelements
int8 1
9
| dimension_types
listlengths 3
3
| nperiodic_dimensions
int8 3
3
| lattice_vectors
listlengths 3
3
| immutable_id
stringlengths 5
12
| cartesian_site_positions
listlengths 1
444
| species
stringlengths 138
1.25k
| species_at_sites
listlengths 1
444
| last_modified
stringdate 2011-05-12 00:00:00
2025-04-16 00:00:00
| elements_ratios
listlengths 1
9
| stress_tensor
listlengths 3
3
| energy
float64 -2,420.44
2.57
| energy_corrected
float64 -2,475.88
2.57
⌀ | forces
listlengths 1
444
| functional
stringclasses 1
value | cross_compatibility
bool 1
class | space_group_it_number
int32 1
230
| id
stringlengths 13
21
| relaxation_step
int32 0
741
| relaxation_number
int32 0
2
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.58771004,
6.83883766,
0.04298281
],
[
-3.58771004,
6.83883766,
0.04298281
],
[
0,
3.82640185,
6.21484149
]
] |
agm005266151
|
[
[
1.79385502,
3.41941883,
0.021491405
],
[
-1.79385502,
5.332619755,
3.12891215
],
[
0.7829682417085484,
3.62827777319953,
2.7636374196512365
],
[
0.7829682417085482,
11.962598471800469,
0.4297489453487633
],
[
-0.7829682417085482,
13.875799396800469,
3.5371696903487635
],
[
-0.7829682417085484,
5.54147869819953,
5.871058164651237
],
[
-2.748712171825768,
9.954734355115813,
4.149720655026607
],
[
-2.7487121718257677,
9.462543739884188,
5.258507199973394
],
[
2.7487121718257677,
7.549342814884188,
2.1510864549733935
],
[
2.748712171825768,
8.041533430115813,
1.0422999100266066
],
[
-2.042000312369315,
9.847480341669847,
1.9774322467472365
],
[
-2.0420003123693147,
5.743395903330154,
1.2159541182527636
],
[
2.0420003123693147,
7.656596828330153,
4.323374863252764
],
[
2.042000312369315,
11.760681266669847,
5.084852991747236
],
[
0.033977766704824,
4.599673897658277,
2.466026383012859
],
[
0.033977766704823775,
10.991202347341723,
0.7273599819871412
],
[
-0.033977766704823775,
12.904403272341723,
3.834780726987142
],
[
-0.033977766704824,
6.512874822658276,
5.573447128012859
],
[
-1.0930942386952966,
12.478127146823812,
6.166978175069481
],
[
-1.0930942386952966,
6.939150948176188,
3.2412496799305193
],
[
1.0930942386952966,
5.025950023176188,
0.1338289349305194
],
[
1.0930942386952966,
10.564926221823812,
3.0595574300694808
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
1.10794291,
0,
0
],
[
0,
0.96510529,
-1.35294124
],
[
0,
-1.3529412,
-10.20324314
]
] | -146.686469 | -158.206469 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.03849798,
-0.05885973,
-0.10449904
],
[
0.03849798,
0.05885973,
0.10449904
],
[
-0.03849798,
0.05885973,
0.10449904
],
[
-0.03849798,
-0.05885973,
-0.10449904
],
[
0.01954679,
0.02003434,
-0.32969406
],
[
0.01954679,
-0.02003434,
0.32969406
],
[
-0.01954679,
-0.02003434,
0.32969406
],
[
-0.01954679,
0.02003434,
-0.32969406
],
[
-0.02609488,
-0.0147322,
-0.07579594
],
[
-0.02609488,
0.0147322,
0.07579594
],
[
0.02609488,
0.0147322,
0.07579594
],
[
0.02609488,
-0.0147322,
-0.07579594
],
[
0.05450041,
0.03109534,
0.07591725
],
[
0.05450041,
-0.03109534,
-0.07591725
],
[
-0.05450041,
-0.03109534,
-0.07591725
],
[
-0.05450041,
0.03109534,
0.07591725
],
[
-0.11597121,
0.29623271,
-0.08870712
],
[
-0.11597121,
-0.29623271,
0.08870712
],
[
0.11597121,
-0.29623271,
0.08870712
],
[
0.11597121,
0.29623271,
-0.08870712
]
] |
pbe
| true | 15 |
agm005266151-pbe-5
| 5 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.50730494,
7.18239266,
-0.04953432
],
[
-3.50730494,
7.18239266,
-0.04953432
],
[
0,
3.9382687,
6.08118413
]
] |
agm005266151
|
[
[
1.75365247,
3.59119633,
-0.02476716
],
[
-1.75365247,
5.56033068,
3.0158249049999997
],
[
0.7955768154400962,
3.749690066308653,
2.673062981184034
],
[
0.7955768154400964,
12.584229603691346,
0.2684604438159658
],
[
-0.7955768154400964,
14.553363953691346,
3.3090525088159657
],
[
-0.7955768154400962,
5.718824416308653,
5.713655046184034
],
[
-2.6946300831235024,
10.369130459057624,
3.949571189928872
],
[
-2.6946300831235024,
9.903057910942374,
5.073136365071128
],
[
2.6946300831235024,
7.933923560942375,
2.032544300071128
],
[
2.6946300831235024,
8.399996109057625,
0.9089791249288717
],
[
-1.9955078712766425,
10.2798578345014,
1.7730858189800802
],
[
-1.995507871276643,
6.054061835498599,
1.1684376060199198
],
[
1.995507871276643,
8.023196185498598,
4.20902967101992
],
[
1.9955078712766425,
12.248992184501398,
4.81367788398008
],
[
0.13005437448014,
4.790559273986694,
2.423510005060004
],
[
0.13005437448014012,
11.543360396013304,
0.5180134199399957
],
[
-0.13005437448014012,
13.512494746013305,
3.5586054849399957
],
[
-0.13005437448014,
6.759693623986694,
5.464102070060004
],
[
-1.0490758378026501,
13.129915054169404,
5.7929738699459845
],
[
-1.04907583780265,
7.142273315830595,
3.2297336850540157
],
[
1.04907583780265,
5.173138965830595,
0.189141620054016
],
[
1.0490758378026501,
11.160780704169404,
2.752381804945984
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.88018101,
0,
0
],
[
0,
-0.08945034,
0.78317493
],
[
0,
0.78317495,
-0.19962019
]
] | -146.833477 | -158.353477 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00825839,
-0.04199715,
0.09650863
],
[
-0.00825839,
0.04199715,
-0.09650863
],
[
0.00825839,
0.04199715,
-0.09650863
],
[
0.00825839,
-0.04199715,
0.09650863
],
[
0.03434696,
0.02190646,
-0.03221439
],
[
0.03434696,
-0.02190646,
0.03221439
],
[
-0.03434696,
-0.02190646,
0.03221439
],
[
-0.03434696,
0.02190646,
-0.03221439
],
[
0.02496908,
-0.00282007,
0.04146438
],
[
0.02496908,
0.00282007,
-0.04146438
],
[
-0.02496908,
0.00282007,
-0.04146438
],
[
-0.02496908,
-0.00282007,
0.04146438
],
[
0.04599588,
-0.02321969,
0.01306727
],
[
0.04599588,
0.02321969,
-0.01306727
],
[
-0.04599588,
0.02321969,
-0.01306727
],
[
-0.04599588,
-0.02321969,
0.01306727
],
[
0.00071517,
0.01761985,
0.00501444
],
[
0.00071517,
-0.01761985,
-0.00501444
],
[
-0.00071517,
-0.01761985,
-0.00501444
],
[
-0.00071517,
0.01761985,
0.00501444
]
] |
pbe
| true | 15 |
agm005266151-pbe-50
| 50 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.27243418,
7.9398369,
0.08494013
],
[
-3.27243418,
7.9398369,
0.08494013
],
[
0,
4.45813184,
6.19237392
]
] |
agm005266151
|
[
[
1.63621709,
3.96991845,
0.042470065
],
[
-1.63621709,
6.19898437,
3.1386570249999997
],
[
0.7646703493274359,
4.149812768473902,
2.7634414569657766
],
[
0.764670349327436,
13.958926951526097,
0.5026257630342232
],
[
-0.764670349327436,
16.1879928715261,
3.598812723034223
],
[
-0.7646703493274359,
6.378878688473902,
5.859628416965776
],
[
-2.4929453651482953,
11.520689187658679,
4.169468714727241
],
[
-2.492945365148295,
11.04618237234132,
5.288972425272759
],
[
2.492945365148295,
8.81711645234132,
2.192785465272759
],
[
2.4929453651482953,
9.291623267658679,
1.0732817547272406
],
[
-1.8605273343930886,
11.39649248824744,
1.9724542701919014
],
[
-1.8605273343930884,
6.712247231752562,
1.2936129498080984
],
[
1.8605273343930884,
8.941313151752562,
4.389799909808098
],
[
1.8605273343930886,
13.62555840824744,
5.0686412301919015
],
[
0.17016808267972283,
5.236800700863053,
2.536318380030801
],
[
0.17016808267972294,
12.871939019136947,
0.7297488399691987
],
[
-0.17016808267972294,
15.101004939136947,
3.8259357999691983
],
[
-0.17016808267972283,
7.465866620863052,
5.632505340030801
],
[
-0.7766414044230028,
14.861361536406626,
6.138980191664006
],
[
-0.776641404423003,
7.705510023593373,
3.3194609483359936
],
[
0.776641404423003,
5.476444103593373,
0.22327398833599407
],
[
0.7766414044230028,
12.632295616406626,
3.042793231664006
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-0.02548858,
0,
0
],
[
0,
0.10317363,
0.03359453
],
[
0,
0.03359449,
0.00238249
]
] | -146.984445 | -158.504445 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00641335,
0.00402876,
0.000824
],
[
-0.00641335,
-0.00402876,
-0.000824
],
[
0.00641335,
-0.00402876,
-0.000824
],
[
0.00641335,
0.00402876,
0.000824
],
[
-0.00076633,
0.00254533,
-0.00329555
],
[
-0.00076633,
-0.00254533,
0.00329555
],
[
0.00076633,
-0.00254533,
0.00329555
],
[
0.00076633,
0.00254533,
-0.00329555
],
[
0.00057632,
-0.00264968,
0.00192364
],
[
0.00057632,
0.00264968,
-0.00192364
],
[
-0.00057632,
0.00264968,
-0.00192364
],
[
-0.00057632,
-0.00264968,
0.00192364
],
[
-0.00224311,
-0.00492506,
0.00399263
],
[
-0.00224311,
0.00492506,
-0.00399263
],
[
0.00224311,
0.00492506,
-0.00399263
],
[
0.00224311,
-0.00492506,
0.00399263
],
[
0.00329879,
-0.00492816,
-0.00009737
],
[
0.00329879,
0.00492816,
0.00009737
],
[
-0.00329879,
0.00492816,
0.00009737
],
[
-0.00329879,
-0.00492816,
-0.00009737
]
] |
pbe
| true | 15 |
agm005266151-pbe-500
| 500 | 2 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.27254383,
7.93960413,
0.0846097
],
[
-3.27254383,
7.93960413,
0.0846097
],
[
0,
4.45774565,
6.19216671
]
] |
agm005266151
|
[
[
1.636271915,
3.969802065,
0.04230485
],
[
-1.636271915,
6.1986748899999995,
3.138388205
],
[
0.7645525029433587,
4.1494507120663995,
2.7632024426843746
],
[
0.7645525029433591,
13.958630372933602,
0.5021003123156256
],
[
-0.7645525029433591,
16.1875031979336,
3.598183667315626
],
[
-0.7645525029433587,
6.378323537066398,
5.859285797684374
],
[
-2.4930926785653065,
11.520241548206165,
4.168951521889089
],
[
-2.4930926785653065,
11.045585186793835,
5.288517943110911
],
[
2.4930926785653065,
8.816712361793835,
2.19243458811091
],
[
2.4930926785653065,
9.291368723206165,
1.0728681668890898
],
[
-1.8607099086543197,
11.396071212401118,
1.9720150705102735
],
[
-1.8607099086543193,
6.712009872598882,
1.2932876844897268
],
[
1.8607099086543193,
8.940882697598882,
4.389371039489727
],
[
1.8607099086543197,
13.624944037401118,
5.068098425510273
],
[
0.16971762464569817,
5.236344944261698,
2.5359688886550353
],
[
0.16971762464569773,
12.871736140738303,
0.729333866344965
],
[
-0.16971762464569773,
15.100608965738303,
3.8254172213449653
],
[
-0.16971762464569817,
7.465217769261698,
5.6320522436550355
],
[
-0.7764905792080075,
14.860692780512743,
6.138334451285181
],
[
-0.7764905792080072,
7.7051339544872555,
3.31913501371482
],
[
0.7764905792080072,
5.4762611294872565,
0.22305165871482013
],
[
0.7764905792080075,
12.631819955512743,
3.04225109628518
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.00136586,
0,
0
],
[
0,
0.04327285,
0.15846376
],
[
0,
0.15846371,
-0.01138328
]
] | -146.984449 | -158.504449 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01135313,
0.01000785,
0.00368358
],
[
-0.01135313,
-0.01000785,
-0.00368358
],
[
0.01135313,
-0.01000785,
-0.00368358
],
[
0.01135313,
0.01000785,
0.00368358
],
[
-0.00080746,
-0.00194826,
0.00733863
],
[
-0.00080746,
0.00194826,
-0.00733863
],
[
0.00080746,
0.00194826,
-0.00733863
],
[
0.00080746,
-0.00194826,
0.00733863
],
[
0.00389637,
-0.00542484,
-0.00214653
],
[
0.00389637,
0.00542484,
0.00214653
],
[
-0.00389637,
0.00542484,
0.00214653
],
[
-0.00389637,
-0.00542484,
-0.00214653
],
[
0.00067954,
-0.00776898,
0.00474335
],
[
0.00067954,
0.00776898,
-0.00474335
],
[
-0.00067954,
0.00776898,
-0.00474335
],
[
-0.00067954,
-0.00776898,
0.00474335
],
[
0.00295058,
-0.00425011,
0.00004023
],
[
0.00295058,
0.00425011,
-0.00004023
],
[
-0.00295058,
0.00425011,
-0.00004023
],
[
-0.00295058,
-0.00425011,
0.00004023
]
] |
pbe
| true | 15 |
agm005266151-pbe-501
| 501 | 2 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.27257851,
7.93953863,
0.08453332
],
[
-3.27257851,
7.93953863,
0.08453332
],
[
0,
4.45764985,
6.19211545
]
] |
agm005266151
|
[
[
1.636289255,
3.969769315,
0.04226666
],
[
-1.636289255,
6.19859424,
3.138324385
],
[
0.7644876266047507,
4.149374707975588,
2.7631499875051664
],
[
0.7644876266047502,
13.958527477024413,
0.5019743774948338
],
[
-0.7644876266047502,
16.187352402024413,
3.598032102494834
],
[
-0.7644876266047507,
6.378199632975587,
5.8592077125051665
],
[
-2.4931411884232233,
11.520121288649612,
4.168845710027643
],
[
-2.493141188423223,
11.04543074635039,
5.288394104972357
],
[
2.493141188423223,
8.81660582135039,
2.192336379972357
],
[
2.4931411884232233,
9.29129636364961,
1.0727879850276427
],
[
-1.860758065789493,
11.395942950452332,
1.971910790437588
],
[
-1.860758065789493,
6.711959234547669,
1.2932135745624116
],
[
1.860758065789493,
8.940784159547668,
4.389271299562412
],
[
1.860758065789493,
13.624767875452333,
5.067968515437589
],
[
0.16957722965134625,
5.236196041008574,
2.535887962670221
],
[
0.16957722965134625,
12.871706143991426,
0.7292364023297789
],
[
-0.16957722965134625,
15.100531068991426,
3.8252941273297796
],
[
-0.16957722965134625,
7.465020966008574,
5.631945687670221
],
[
-0.776435876196331,
14.860507239809657,
6.138181497593086
],
[
-0.7764358761963308,
7.705044795190345,
3.3190583174069137
],
[
0.7764358761963308,
5.476219870190344,
0.22300059240691378
],
[
0.776435876196331,
12.631682314809657,
3.042123772593086
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.02525194,
0,
0
],
[
0,
0.07315741,
0.15592866
],
[
0,
0.15592872,
0.00293664
]
] | -146.984453 | -158.504453 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01080992,
0.00891414,
0.00420599
],
[
-0.01080992,
-0.00891414,
-0.00420599
],
[
0.01080992,
-0.00891414,
-0.00420599
],
[
0.01080992,
0.00891414,
0.00420599
],
[
-0.00086552,
-0.00173652,
0.00672297
],
[
-0.00086552,
0.00173652,
-0.00672297
],
[
0.00086552,
0.00173652,
-0.00672297
],
[
0.00086552,
-0.00173652,
0.00672297
],
[
0.00394988,
-0.00510322,
-0.00256795
],
[
0.00394988,
0.00510322,
0.00256795
],
[
-0.00394988,
0.00510322,
0.00256795
],
[
-0.00394988,
-0.00510322,
-0.00256795
],
[
-0.00036886,
-0.00673468,
0.00438521
],
[
-0.00036886,
0.00673468,
-0.00438521
],
[
0.00036886,
0.00673468,
-0.00438521
],
[
0.00036886,
-0.00673468,
0.00438521
],
[
0.00265907,
-0.0034406,
0.00004011
],
[
0.00265907,
0.0034406,
-0.00004011
],
[
-0.00265907,
0.0034406,
-0.00004011
],
[
-0.00265907,
-0.0034406,
0.00004011
]
] |
pbe
| true | 15 |
agm005266151-pbe-502
| 502 | 2 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.27268254,
7.93934214,
0.08430417
],
[
-3.27268254,
7.93934214,
0.08430417
],
[
0,
4.45736246,
6.19196166
]
] |
agm005266151
|
[
[
1.63634127,
3.96967107,
0.042152085
],
[
-1.63634127,
6.1983523,
3.138132915
],
[
0.7642930514268371,
4.149146412910548,
2.7629924293047705
],
[
0.7642930514268373,
13.95821909708945,
0.5015967406952292
],
[
-0.7642930514268373,
16.18690032708945,
3.597577570695229
],
[
-0.7642930514268371,
6.377827642910548,
5.85897325930477
],
[
-2.49328664773392,
11.519760524829596,
4.168528255300304
],
[
-2.49328664773392,
11.044967445170402,
5.2880225746996965
],
[
2.49328664773392,
8.816286215170402,
2.192041744699696
],
[
2.49328664773392,
9.291079294829597,
1.0725474253003036
],
[
-1.8609024042179736,
11.395558180982793,
1.9715979363151213
],
[
-1.8609024042179731,
6.711807329017206,
1.2929912336848788
],
[
1.8609024042179731,
8.940488559017206,
4.388972063684879
],
[
1.8609024042179736,
13.624239410982792,
5.067578766315121
],
[
0.1691560587960913,
5.235749747718679,
2.535645190448867
],
[
0.1691560587960912,
12.871615762281321,
0.7289439795511325
],
[
-0.1691560587960912,
15.10029699228132,
3.824924809551132
],
[
-0.1691560587960913,
7.4644309777186795,
5.631626020448867
],
[
-0.7762716258792688,
14.859950755648605,
6.137722553962405
],
[
-0.7762716258792691,
7.704777214351397,
3.3188282760375944
],
[
0.7762716258792691,
5.476095984351397,
0.2228474460375945
],
[
0.7762716258792688,
12.631269525648603,
3.041741723962405
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.05009154,
0,
0
],
[
0,
0.08254359,
0.1543028
],
[
0,
0.1543028,
-0.02115081
]
] | -146.984465 | -158.504465 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00906003,
0.00521603,
0.0059597
],
[
-0.00906003,
-0.00521603,
-0.0059597
],
[
0.00906003,
-0.00521603,
-0.0059597
],
[
0.00906003,
0.00521603,
0.0059597
],
[
-0.00125244,
-0.00132935,
0.00506971
],
[
-0.00125244,
0.00132935,
-0.00506971
],
[
0.00125244,
0.00132935,
-0.00506971
],
[
0.00125244,
-0.00132935,
0.00506971
],
[
0.00378458,
-0.00494515,
-0.00301031
],
[
0.00378458,
0.00494515,
0.00301031
],
[
-0.00378458,
0.00494515,
0.00301031
],
[
-0.00378458,
-0.00494515,
-0.00301031
],
[
-0.0009484,
-0.00392352,
0.00374886
],
[
-0.0009484,
0.00392352,
-0.00374886
],
[
0.0009484,
0.00392352,
-0.00374886
],
[
0.0009484,
-0.00392352,
0.00374886
],
[
0.00165329,
-0.00198657,
0.00044979
],
[
0.00165329,
0.00198657,
-0.00044979
],
[
-0.00165329,
0.00198657,
-0.00044979
],
[
-0.00165329,
-0.00198657,
0.00044979
]
] |
pbe
| true | 15 |
agm005266151-pbe-503
| 503 | 2 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.2728906,
7.93894917,
0.08384588
],
[
-3.2728906,
7.93894917,
0.08384588
],
[
0,
4.45678767,
6.19165408
]
] |
agm005266151
|
[
[
1.6364453,
3.969474585,
0.04192294
],
[
-1.6364453,
6.19786842,
3.13774998
],
[
0.763903859325852,
4.14869019476595,
2.762677389741603
],
[
0.7639038593258523,
13.957601980234049,
0.5008414102583968
],
[
-0.7639038593258523,
16.18599581523405,
3.596668450258397
],
[
-0.763903859325852,
6.37708402976595,
5.858504429741603
],
[
-2.493577611711382,
11.519039024773184,
4.167893287726029
],
[
-2.493577611711382,
11.044040820226817,
5.28727959227397
],
[
2.493577611711382,
8.815646985226817,
2.191452552273971
],
[
2.493577611711382,
9.290645189773183,
1.0720662477260292
],
[
-1.8611910973223404,
11.394788654855967,
1.9709722486964705
],
[
-1.86119109732234,
6.711503520144033,
1.2925465513035295
],
[
1.86119109732234,
8.939897355144033,
4.38837359130353
],
[
1.8611910973223404,
13.623182489855967,
5.06679928869647
],
[
0.168313701187772,
5.234857097277968,
2.5351597549796234
],
[
0.16831370118777222,
12.87143507772203,
0.7283590450203768
],
[
-0.16831370118777222,
15.09982891272203,
3.824186085020377
],
[
-0.168313701187772,
7.463250932277967,
5.6309867949796235
],
[
-0.7759431873979521,
14.85883775939433,
6.136804744002766
],
[
-0.775943187397952,
7.70424208560567,
3.318368135997235
],
[
0.775943187397952,
5.4758482506056705,
0.2225410959972352
],
[
0.7759431873979521,
12.63044392439433,
3.040977704002765
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.10024255,
0,
0
],
[
0,
0.11944355,
0.14900222
],
[
0,
0.14900219,
-0.05689113
]
] | -146.984479 | -158.504479 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00523196,
-0.00187654,
0.00925409
],
[
-0.00523196,
0.00187654,
-0.00925409
],
[
0.00523196,
0.00187654,
-0.00925409
],
[
0.00523196,
-0.00187654,
0.00925409
],
[
-0.00151805,
-0.00037551,
0.0016018
],
[
-0.00151805,
0.00037551,
-0.0016018
],
[
0.00151805,
0.00037551,
-0.0016018
],
[
0.00151805,
-0.00037551,
0.0016018
],
[
0.00395809,
-0.00401091,
-0.0038131
],
[
0.00395809,
0.00401091,
0.0038131
],
[
-0.00395809,
0.00401091,
0.0038131
],
[
-0.00395809,
-0.00401091,
-0.0038131
],
[
-0.00260638,
0.00189404,
0.00206671
],
[
-0.00260638,
-0.00189404,
-0.00206671
],
[
0.00260638,
-0.00189404,
-0.00206671
],
[
0.00260638,
0.00189404,
0.00206671
],
[
0.00024222,
0.00083097,
0.00086878
],
[
0.00024222,
-0.00083097,
-0.00086878
],
[
-0.00024222,
-0.00083097,
-0.00086878
],
[
-0.00024222,
0.00083097,
0.00086878
]
] |
pbe
| true | 15 |
agm005266151-pbe-504
| 504 | 2 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.27330673,
7.93816322,
0.08292929
],
[
-3.27330673,
7.93816322,
0.08292929
],
[
0,
4.45563809,
6.19103891
]
] |
agm005266151
|
[
[
1.636653365,
3.96908161,
0.041464645
],
[
-1.636653365,
6.196900655,
3.1369841
],
[
0.7631253432076742,
4.147777608188791,
2.762047398044743
],
[
0.7631253432076743,
13.95636787681121,
0.49933063695525665
],
[
-0.7631253432076743,
16.18418692181121,
3.594850091955257
],
[
-0.7631253432076742,
6.375596653188792,
5.857566853044743
],
[
-2.4941596305401967,
11.517595977726149,
4.1666234267448194
],
[
-2.4941596305401967,
11.042187597273852,
5.28579351825518
],
[
2.4941596305401967,
8.814368552273852,
2.1902740632551803
],
[
2.4941596305401967,
9.289776932726149,
1.0711039717448196
],
[
-1.8617685869414917,
11.393249567760902,
1.96972095072154
],
[
-1.861768586941492,
6.710895917239098,
1.2916570842784596
],
[
1.861768586941492,
8.938714962239098,
4.387176539278459
],
[
1.8617685869414917,
13.6210686127609,
5.06524040572154
],
[
0.16662872654880367,
5.233071903199171,
2.5341889295138773
],
[
0.16662872654880356,
12.871073581800827,
0.7271891054861229
],
[
-0.16662872654880356,
15.098892626800827,
3.8227085604861224
],
[
-0.16662872654880367,
7.460890948199172,
5.629708384513877
],
[
-0.775286168705634,
14.856611767095238,
6.134969112989873
],
[
-0.7752861687056338,
7.703171807904762,
3.3174478320101266
],
[
0.7752861687056338,
5.475352762904762,
0.2219283770101267
],
[
0.775286168705634,
12.628792722095238,
3.0394496579898727
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.24819835,
0,
0
],
[
0,
0.24594135,
0.13826684
],
[
0,
0.13826683,
-0.08473284
]
] | -146.984473 | -158.504473 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00233005,
-0.01597592,
0.01569827
],
[
0.00233005,
0.01597592,
-0.01569827
],
[
-0.00233005,
0.01597592,
-0.01569827
],
[
-0.00233005,
-0.01597592,
0.01569827
],
[
-0.00208384,
0.00158304,
-0.00538139
],
[
-0.00208384,
-0.00158304,
0.00538139
],
[
0.00208384,
-0.00158304,
0.00538139
],
[
0.00208384,
0.00158304,
-0.00538139
],
[
0.00426038,
-0.0017969,
-0.00598652
],
[
0.00426038,
0.0017969,
0.00598652
],
[
-0.00426038,
0.0017969,
0.00598652
],
[
-0.00426038,
-0.0017969,
-0.00598652
],
[
-0.00676649,
0.01325905,
-0.00133228
],
[
-0.00676649,
-0.01325905,
0.00133228
],
[
0.00676649,
-0.01325905,
0.00133228
],
[
0.00676649,
0.01325905,
-0.00133228
],
[
-0.00280297,
0.00726421,
0.00166761
],
[
-0.00280297,
-0.00726421,
-0.00166761
],
[
0.00280297,
-0.00726421,
-0.00166761
],
[
0.00280297,
0.00726421,
0.00166761
]
] |
pbe
| true | 15 |
agm005266151-pbe-505
| 505 | 2 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.27304106,
7.93866499,
0.08351446
],
[
-3.27304106,
7.93866499,
0.08351446
],
[
0,
4.45637201,
6.19143165
]
] |
agm005266151
|
[
[
1.63652053,
3.969332495,
0.04175723
],
[
-1.63652053,
6.1975185,
3.137473055
],
[
0.7636223104818702,
4.148360226569459,
2.7624495965101885
],
[
0.7636223104818698,
13.957155758430542,
0.5002951484898116
],
[
-0.7636223104818698,
16.18534176343054,
3.596010973489811
],
[
-0.7636223104818702,
6.376546231569458,
5.858165421510188
],
[
-2.4937880800928154,
11.51851721307042,
4.167434120994065
],
[
-2.4937880800928154,
11.043370781929582,
5.2867422740059355
],
[
2.4937880800928154,
8.815184776929582,
2.1910264490059355
],
[
2.4937880800928154,
9.29033120807042,
1.0717182959940648
],
[
-1.8613999219713537,
11.394232135602818,
1.9705198154037349
],
[
-1.8613999219713535,
6.711283849397183,
1.2922249295962651
],
[
1.8613999219713535,
8.939469854397181,
4.387940754596265
],
[
1.8613999219713537,
13.622418140602818,
5.066235640403735
],
[
0.16770433967556486,
5.234211653962719,
2.53480876493595
],
[
0.16770433967556508,
12.871304331037283,
0.7279359800640504
],
[
-0.16770433967556508,
15.099490336037283,
3.823651805064051
],
[
-0.16770433967556486,
7.462397658962718,
5.630524589935949
],
[
-0.7757055925455356,
14.858032936287373,
6.136140991594698
],
[
-0.7757055925455358,
7.703855058712629,
3.318035403405302
],
[
0.7757055925455358,
5.475669053712629,
0.2223195784053018
],
[
0.7757055925455356,
12.629846931287371,
3.0404251665946984
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.13554929,
0,
0
],
[
0,
0.1448077,
0.14114886
],
[
0,
0.14114885,
-0.0839228
]
] | -146.984481 | -158.504481 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00227767,
-0.00713325,
0.01158284
],
[
-0.00227767,
0.00713325,
-0.01158284
],
[
0.00227767,
0.00713325,
-0.01158284
],
[
0.00227767,
-0.00713325,
0.01158284
],
[
-0.00162012,
0.00031073,
-0.00092059
],
[
-0.00162012,
-0.00031073,
0.00092059
],
[
0.00162012,
-0.00031073,
0.00092059
],
[
0.00162012,
0.00031073,
-0.00092059
],
[
0.00404414,
-0.0032044,
-0.0041477
],
[
0.00404414,
0.0032044,
0.0041477
],
[
-0.00404414,
0.0032044,
0.0041477
],
[
-0.00404414,
-0.0032044,
-0.0041477
],
[
-0.00432627,
0.00571784,
0.00054344
],
[
-0.00432627,
-0.00571784,
-0.00054344
],
[
0.00432627,
-0.00571784,
-0.00054344
],
[
0.00432627,
0.00571784,
0.00054344
],
[
-0.00042089,
0.00276006,
0.0010994
],
[
-0.00042089,
-0.00276006,
-0.0010994
],
[
0.00042089,
-0.00276006,
-0.0010994
],
[
0.00042089,
0.00276006,
0.0010994
]
] |
pbe
| true | 15 |
agm005266151-pbe-506
| 506 | 2 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.273166,
7.93859126,
0.08340891
],
[
-3.273166,
7.93859126,
0.08340891
],
[
0,
4.45624959,
6.19130908
]
] |
agm005266151
|
[
[
1.636583,
3.96929563,
0.041704455
],
[
-1.636583,
6.197420425,
3.137358995
],
[
0.76344394109282,
4.148181686138832,
2.7624474199377413
],
[
0.7634439410928198,
13.957125628861167,
0.500024940062259
],
[
-0.7634439410928198,
16.185250423861167,
3.595679480062259
],
[
-0.76344394109282,
6.3763064811388315,
5.85810195993774
],
[
-2.4939544327253396,
11.518394650098823,
4.167258046687816
],
[
-2.4939544327253396,
11.043162254901176,
5.2865233933121845
],
[
2.4939544327253396,
8.815037459901177,
2.190868853312184
],
[
2.4939544327253396,
9.290269855098822,
1.0716035066878158
],
[
-1.8615076028964999,
11.394031044135088,
1.970332345785398
],
[
-1.8615076028964999,
6.7112762708649125,
1.2921400142146018
],
[
1.8615076028964999,
8.939401065864912,
4.387794554214602
],
[
1.8615076028964999,
13.622155839135088,
5.0659868857853985
],
[
0.16730735638343996,
5.233971845983607,
2.5346488496244066
],
[
0.1673073563834402,
12.871335469016392,
0.7278235103755932
],
[
-0.1673073563834402,
15.099460264016392,
3.823478050375593
],
[
-0.16730735638343996,
7.4620966409836065,
5.630303389624407
],
[
-0.7755774692598401,
14.857826758428951,
6.135886910959965
],
[
-0.7755774692598401,
7.703730146571048,
3.3178945290400343
],
[
0.7755774692598401,
5.4756053515710486,
0.22223998904003459
],
[
0.7755774692598401,
12.629701963428952,
3.0402323709599655
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.09037725,
0,
0
],
[
0,
0.00408468,
0.0779406
],
[
0,
0.0779406,
-0.08311452
]
] | -146.98449 | -158.50449 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00119378,
-0.00455356,
0.00384323
],
[
-0.00119378,
0.00455356,
-0.00384323
],
[
0.00119378,
0.00455356,
-0.00384323
],
[
0.00119378,
-0.00455356,
0.00384323
],
[
-0.00176274,
-0.00054433,
0.0004751
],
[
-0.00176274,
0.00054433,
-0.0004751
],
[
0.00176274,
0.00054433,
-0.0004751
],
[
0.00176274,
-0.00054433,
0.0004751
],
[
0.00084476,
-0.00000387,
0.00054676
],
[
0.00084476,
0.00000387,
-0.00054676
],
[
-0.00084476,
0.00000387,
-0.00054676
],
[
-0.00084476,
-0.00000387,
0.00054676
],
[
-0.00110749,
0.00122617,
0.00146827
],
[
-0.00110749,
-0.00122617,
-0.00146827
],
[
0.00110749,
-0.00122617,
-0.00146827
],
[
0.00110749,
0.00122617,
0.00146827
],
[
-0.00081857,
0.0041045,
0.00124952
],
[
-0.00081857,
-0.0041045,
-0.00124952
],
[
0.00081857,
-0.0041045,
-0.00124952
],
[
0.00081857,
0.0041045,
0.00124952
]
] |
pbe
| true | 15 |
agm005266151-pbe-507
| 507 | 2 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.27324951,
7.93854198,
0.08333836
],
[
-3.27324951,
7.93854198,
0.08333836
],
[
0,
4.45616777,
6.19122716
]
] |
agm005266151
|
[
[
1.636624755,
3.96927099,
0.04166918
],
[
-1.636624755,
6.197354875,
3.13728276
],
[
0.763324731656559,
4.148062407066996,
2.762445908386132
],
[
0.7633247316565592,
13.957105437933004,
0.49984439161386807
],
[
-0.7633247316565592,
16.185189322933006,
3.595457971613868
],
[
-0.763324731656559,
6.376146292066995,
5.858059488386131
],
[
-2.494065589875035,
11.518312750366817,
4.167140370549361
],
[
-2.4940655898750346,
11.043022864633183,
5.2863770894506406
],
[
2.4940655898750346,
8.814938979633183,
2.1907635094506395
],
[
2.494065589875035,
9.290228865366817,
1.0715267905493604
],
[
-1.8615795804221376,
11.393896625940124,
1.9702070305048602
],
[
-1.8615795804221373,
6.711271219059877,
1.29208326949514
],
[
1.8615795804221373,
8.939355104059878,
4.387696849495141
],
[
1.8615795804221376,
13.621980510940125,
5.0658206105048595
],
[
0.1670420074215897,
5.233811549130472,
2.5345419333334447
],
[
0.16704200742158948,
12.871356295869527,
0.7277483666665556
],
[
-0.16704200742158948,
15.099440180869527,
3.823361946666556
],
[
-0.1670420074215897,
7.461895434130472,
5.630155513333444
],
[
-0.7754918256076655,
14.85768895544158,
6.135717141190904
],
[
-0.7754918256076652,
7.703646659558421,
3.317800318809096
],
[
0.7754918256076652,
5.475562774558422,
0.2221867388090964
],
[
0.7754918256076655,
12.629605070441578,
3.0401035611909037
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.03507181,
0,
0
],
[
0,
-0.11866969,
0.03114412
],
[
0,
0.03114413,
-0.10241923
]
] | -146.984492 | -158.504492 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00047007,
-0.0030441,
-0.00131842
],
[
-0.00047007,
0.0030441,
0.00131842
],
[
0.00047007,
0.0030441,
0.00131842
],
[
0.00047007,
-0.0030441,
-0.00131842
],
[
-0.00203754,
-0.00117007,
0.00129589
],
[
-0.00203754,
0.00117007,
-0.00129589
],
[
0.00203754,
0.00117007,
-0.00129589
],
[
0.00203754,
-0.00117007,
0.00129589
],
[
-0.00126638,
0.0016908,
0.00367205
],
[
-0.00126638,
-0.0016908,
-0.00367205
],
[
0.00126638,
-0.0016908,
-0.00367205
],
[
0.00126638,
0.0016908,
0.00367205
],
[
0.00036602,
-0.00176804,
0.00219318
],
[
0.00036602,
0.00176804,
-0.00219318
],
[
-0.00036602,
0.00176804,
-0.00219318
],
[
-0.00036602,
-0.00176804,
0.00219318
],
[
-0.0011747,
0.00461745,
0.0015354
],
[
-0.0011747,
-0.00461745,
-0.0015354
],
[
0.0011747,
-0.00461745,
-0.0015354
],
[
0.0011747,
0.00461745,
0.0015354
]
] |
pbe
| true | 15 |
agm005266151-pbe-508
| 508 | 2 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.27327381,
7.93852764,
0.08331783
],
[
-3.27327381,
7.93852764,
0.08331783
],
[
0,
4.45614395,
6.19120331
]
] |
agm005266151
|
[
[
1.636636905,
3.96926382,
0.041658915
],
[
-1.636636905,
6.197335795000001,
3.13726057
],
[
0.7632900062396136,
4.148027608803407,
2.7624454890584182
],
[
0.7632900062396133,
13.957099646196593,
0.49979182594158156
],
[
-0.7632900062396133,
16.185171621196595,
3.5953934809415813
],
[
-0.7632900062396136,
6.3760995838034065,
5.8580471440584185
],
[
-2.4940979513056942,
11.518288985888589,
4.16710610779867
],
[
-2.4940979513056942,
11.042982219111412,
5.28633451720133
],
[
2.4940979513056942,
8.814910244111413,
2.1907328622013296
],
[
2.4940979513056942,
9.290217010888588,
1.0715044527986701
],
[
-1.8616005361821322,
11.393857431603601,
1.970170573081867
],
[
-1.8616005361821322,
6.711269823396397,
1.2920667419181329
],
[
1.8616005361821322,
8.939341798396399,
4.387668396918133
],
[
1.8616005361821322,
13.621929406603602,
5.065772228081867
],
[
0.16696475440464686,
5.233764908075622,
2.534510811619111
],
[
0.1669647544046473,
12.87136234692438,
0.7277265033808884
],
[
-0.1669647544046473,
15.099434321924381,
3.823328158380888
],
[
-0.16696475440464686,
7.461836883075621,
5.630112466619112
],
[
-0.7754669121401947,
14.85764878707845,
6.135667664881771
],
[
-0.7754669121401946,
7.703622417921551,
3.317772960118229
],
[
0.7754669121401946,
5.47555044292155,
0.2221713051182293
],
[
0.7754669121401947,
12.62957681207845,
3.0400660098817704
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.03192184,
0,
0
],
[
0,
-0.1473139,
0.01816206
],
[
0,
0.01816206,
-0.10411797
]
] | -146.984491 | -158.504491 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00011195,
-0.00230346,
-0.00304002
],
[
0.00011195,
0.00230346,
0.00304002
],
[
-0.00011195,
0.00230346,
0.00304002
],
[
-0.00011195,
-0.00230346,
-0.00304002
],
[
-0.00187622,
-0.0013051,
0.0015001
],
[
-0.00187622,
0.0013051,
-0.0015001
],
[
0.00187622,
0.0013051,
-0.0015001
],
[
0.00187622,
-0.0013051,
0.0015001
],
[
-0.00185844,
0.00255878,
0.00457721
],
[
-0.00185844,
-0.00255878,
-0.00457721
],
[
0.00185844,
-0.00255878,
-0.00457721
],
[
0.00185844,
0.00255878,
0.00457721
],
[
0.00116613,
-0.00303303,
0.00214608
],
[
0.00116613,
0.00303303,
-0.00214608
],
[
-0.00116613,
0.00303303,
-0.00214608
],
[
-0.00116613,
-0.00303303,
0.00214608
],
[
-0.00102856,
0.00513358,
0.00138069
],
[
-0.00102856,
-0.00513358,
-0.00138069
],
[
0.00102856,
-0.00513358,
-0.00138069
],
[
0.00102856,
0.00513358,
0.00138069
]
] |
pbe
| true | 15 |
agm005266151-pbe-509
| 509 | 2 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.50697401,
7.18304979,
-0.04981664
],
[
-3.50697401,
7.18304979,
-0.04981664
],
[
0,
3.93839031,
6.08123108
]
] |
agm005266151
|
[
[
1.753487005,
3.591524895,
-0.02490832
],
[
-1.753487005,
5.5607200500000005,
3.01570722
],
[
0.7957181996242594,
3.7498571538474064,
2.673038025808998
],
[
0.7957181996242597,
12.585437581152593,
0.267944234191002
],
[
-0.7957181996242597,
14.554632736152595,
3.3085597741910022
],
[
-0.7957181996242594,
5.719052308847406,
5.713653565808998
],
[
-2.694278093286709,
10.36976734776283,
3.9495648640254593
],
[
-2.694278093286709,
9.90391769723717,
5.072648475974541
],
[
2.694278093286709,
7.9347225422371706,
2.032032935974541
],
[
2.694278093286709,
8.40057219276283,
0.9089493240254588
],
[
-1.9950358719340473,
10.2806199369385,
1.7727323933047374
],
[
-1.995035871934047,
6.0546747980615,
1.168249866695263
],
[
1.995035871934047,
8.0238699530615,
4.208865406695263
],
[
1.9950358719340473,
12.2498150919385,
4.813347933304738
],
[
0.13037088207824754,
4.790952304415528,
2.423924034459586
],
[
0.13037088207824743,
11.544342430584472,
0.5170582255404145
],
[
-0.13037088207824743,
13.513537585584471,
3.5576737655404145
],
[
-0.13037088207824754,
6.760147459415529,
5.464539574459586
],
[
-1.0485315021481665,
13.131121587104266,
5.792414614251243
],
[
-1.0485315021481667,
7.142563457895735,
3.2297987257487573
],
[
1.0485315021481667,
5.173368302895735,
0.1891831857487572
],
[
1.0485315021481665,
11.161926432104266,
2.751799074251243
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.73829485,
0,
0
],
[
0,
-0.23684746,
0.60967755
],
[
0,
0.60967755,
-0.04632185
]
] | -146.833515 | -158.353515 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00646328,
-0.04633524,
0.10521663
],
[
-0.00646328,
0.04633524,
-0.10521663
],
[
0.00646328,
0.04633524,
-0.10521663
],
[
0.00646328,
-0.04633524,
0.10521663
],
[
0.03505398,
0.04395755,
-0.08810651
],
[
0.03505398,
-0.04395755,
0.08810651
],
[
-0.03505398,
-0.04395755,
0.08810651
],
[
-0.03505398,
0.04395755,
-0.08810651
],
[
0.02126204,
0.00132017,
0.04426279
],
[
0.02126204,
-0.00132017,
-0.04426279
],
[
-0.02126204,
-0.00132017,
-0.04426279
],
[
-0.02126204,
0.00132017,
0.04426279
],
[
0.04802831,
-0.02639642,
0.01031281
],
[
0.04802831,
0.02639642,
-0.01031281
],
[
-0.04802831,
0.02639642,
-0.01031281
],
[
-0.04802831,
-0.02639642,
0.01031281
],
[
-0.00034175,
0.01816625,
0.00480561
],
[
-0.00034175,
-0.01816625,
-0.00480561
],
[
0.00034175,
-0.01816625,
-0.00480561
],
[
0.00034175,
0.01816625,
0.00480561
]
] |
pbe
| true | 15 |
agm005266151-pbe-51
| 51 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.27335844,
7.93837248,
0.08326763
],
[
-3.27335844,
7.93837248,
0.08326763
],
[
0,
4.45601904,
6.19107644
]
] |
agm005266151
|
[
[
1.63667922,
3.96918624,
0.041633815
],
[
-1.63667922,
6.19719576,
3.137172035
],
[
0.7631868918451932,
4.147843376689114,
2.762392008304778
],
[
0.7631868918451934,
13.956911103310887,
0.49968147169522187
],
[
-0.7631868918451934,
16.184920623310887,
3.5952196916952217
],
[
-0.7631868918451932,
6.375852896689114,
5.857930228304778
],
[
-2.4942246296419057,
11.518047793098946,
4.166995224420194
],
[
-2.4942246296419057,
11.042725726901056,
5.286154695579805
],
[
2.4942246296419057,
8.814716206901055,
2.1906164755798057
],
[
2.4942246296419057,
9.290038273098945,
1.0714570044201945
],
[
-1.8616900755671064,
11.393607869680697,
1.9701067316021545
],
[
-1.8616900755671062,
6.711146610319306,
1.2919667483978456
],
[
1.8616900755671062,
8.939156130319304,
4.387504968397845
],
[
1.8616900755671064,
13.621617389680695,
5.065644951602154
],
[
0.1667401980310308,
5.233520828392742,
2.5344216922600316
],
[
0.16674019803103057,
12.871233651607257,
0.727651787739968
],
[
-0.16674019803103057,
15.099243171607258,
3.823190007739968
],
[
-0.1667401980310308,
7.461530348392743,
5.629959912260032
],
[
-0.7754034910798706,
14.857381996491451,
6.135495257440161
],
[
-0.7754034910798704,
7.703391523508548,
3.3176546625598387
],
[
0.7754034910798704,
5.475382003508549,
0.22211644255983878
],
[
0.7754034910798706,
12.62937247649145,
3.0399570374401614
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.05889393,
0,
0
],
[
0,
-0.08321431,
-0.01235102
],
[
0,
-0.01235102,
0.03056946
]
] | -146.984495 | -158.504495 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00036511,
-0.00091074,
-0.00350833
],
[
-0.00036511,
0.00091074,
0.00350833
],
[
0.00036511,
0.00091074,
0.00350833
],
[
0.00036511,
-0.00091074,
-0.00350833
],
[
-0.00198641,
-0.00004383,
-0.00230276
],
[
-0.00198641,
0.00004383,
0.00230276
],
[
0.00198641,
0.00004383,
0.00230276
],
[
0.00198641,
-0.00004383,
-0.00230276
],
[
-0.00128058,
0.00205669,
0.0038901
],
[
-0.00128058,
-0.00205669,
-0.0038901
],
[
0.00128058,
-0.00205669,
-0.0038901
],
[
0.00128058,
0.00205669,
0.0038901
],
[
0.00153306,
-0.00274021,
0.00197991
],
[
0.00153306,
0.00274021,
-0.00197991
],
[
-0.00153306,
0.00274021,
-0.00197991
],
[
-0.00153306,
-0.00274021,
0.00197991
],
[
-0.00104475,
0.00467586,
0.00143274
],
[
-0.00104475,
-0.00467586,
-0.00143274
],
[
0.00104475,
-0.00467586,
-0.00143274
],
[
0.00104475,
0.00467586,
0.00143274
]
] |
pbe
| true | 15 |
agm005266151-pbe-510
| 510 | 2 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.27347256,
7.93816323,
0.08319993
],
[
-3.27347256,
7.93816323,
0.08319993
],
[
0,
4.45585058,
6.19090533
]
] |
agm005266151
|
[
[
1.63673628,
3.969081615,
0.041599965
],
[
-1.63673628,
6.197006905,
3.13705263
],
[
0.7630477958597496,
4.147594930594508,
2.7623199218967187
],
[
0.7630477958597499,
13.95665681940549,
0.4995326031032814
],
[
-0.7630477958597499,
16.18458210940549,
3.5949852681032812
],
[
-0.7630477958597496,
6.375520220594507,
5.857772586896718
],
[
-2.4943955183209727,
11.517722599951806,
4.16684571817581
],
[
-2.4943955183209727,
11.042379730048193,
5.28591213682419
],
[
2.4943955183209727,
8.814454440048191,
2.1904594718241897
],
[
2.4943955183209727,
9.289797309951805,
1.0713930531758102
],
[
-1.861810825624627,
11.393271165577259,
1.9700206194540877
],
[
-1.8618108256246273,
6.7109805844227415,
1.2918319055459122
],
[
1.8618108256246273,
8.93890587442274,
4.387284570545912
],
[
1.861810825624627,
13.621196455577259,
5.065473284454088
],
[
0.1664373226782312,
5.233191545428446,
2.5343015246810663
],
[
0.16643732267823097,
12.871060204571553,
0.7275510003189333
],
[
-0.16643732267823097,
15.098985494571552,
3.8230036653189328
],
[
-0.1664373226782312,
7.461116835428447,
5.629754189681067
],
[
-0.7753179494647513,
14.85702195799849,
6.135262656548098
],
[
-0.7753179494647513,
7.703080372001509,
3.3174951984519025
],
[
0.7753179494647513,
5.475155082001509,
0.2220425334519027
],
[
0.7753179494647513,
12.62909666799849,
3.039809991548097
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.09588221,
0,
0
],
[
0,
-0.009636,
-0.05288812
],
[
0,
-0.05288806,
0.20033449
]
] | -146.984497 | -158.504497 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00082783,
0.00102072,
-0.00415854
],
[
-0.00082783,
-0.00102072,
0.00415854
],
[
0.00082783,
-0.00102072,
0.00415854
],
[
0.00082783,
0.00102072,
-0.00415854
],
[
-0.00225329,
0.0016283,
-0.00745875
],
[
-0.00225329,
-0.0016283,
0.00745875
],
[
0.00225329,
-0.0016283,
0.00745875
],
[
0.00225329,
0.0016283,
-0.00745875
],
[
-0.00084558,
0.0011754,
0.00289515
],
[
-0.00084558,
-0.0011754,
-0.00289515
],
[
0.00084558,
-0.0011754,
-0.00289515
],
[
0.00084558,
0.0011754,
0.00289515
],
[
0.00180058,
-0.00299225,
0.00173952
],
[
0.00180058,
0.00299225,
-0.00173952
],
[
-0.00180058,
0.00299225,
-0.00173952
],
[
-0.00180058,
-0.00299225,
0.00173952
],
[
-0.00087983,
0.0040447,
0.00141784
],
[
-0.00087983,
-0.0040447,
-0.00141784
],
[
0.00087983,
-0.0040447,
-0.00141784
],
[
0.00087983,
0.0040447,
0.00141784
]
] |
pbe
| true | 15 |
agm005266151-pbe-511
| 511 | 2 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.27360833,
7.93797404,
0.08309319
],
[
-3.27360833,
7.93797404,
0.08309319
],
[
0,
4.4556614,
6.19087994
]
] |
agm005266151
|
[
[
1.636804165,
3.96898702,
0.041546595
],
[
-1.636804165,
6.19681772,
3.136986565
],
[
0.7629263045047379,
4.14737300492519,
2.76224307298682
],
[
0.7629263045047381,
13.956405775074812,
0.49938327701318014
],
[
-0.7629263045047381,
16.184236475074812,
3.59482324701318
],
[
-0.7629263045047379,
6.37520370492519,
5.85768304298682
],
[
-2.49460094835147,
11.517425407828615,
4.166645346542731
],
[
-2.49460094835147,
11.042014772171388,
5.285860943457269
],
[
2.49460094835147,
8.814184072171388,
2.1904209734572686
],
[
2.49460094835147,
9.289594707828615,
1.0712053765427312
],
[
-1.8619471671452492,
11.39297235573628,
1.969960251262235
],
[
-1.8619471671452492,
6.710806424263719,
1.2916660987377653
],
[
1.8619471671452492,
8.93863712426372,
4.387106068737766
],
[
1.8619471671452492,
13.620803055736282,
5.065400221262235
],
[
0.1662035501203475,
5.232846981587736,
2.534249528659289
],
[
0.16620355012034738,
12.870931798412265,
0.7273768213407108
],
[
-0.16620355012034738,
15.098762498412265,
3.8228167913407107
],
[
-0.1662035501203475,
7.460677681587736,
5.62968949865929
],
[
-0.7752653199665072,
14.856710766189943,
6.135135625540249
],
[
-0.7752653199665069,
7.702729413810058,
3.3173706644597525
],
[
0.7752653199665069,
5.474898713810058,
0.2219306944597519
],
[
0.7752653199665072,
12.628880066189943,
3.039695655540248
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.16114382,
0,
0
],
[
0,
0.13864633,
0.01510718
],
[
0,
0.01510722,
0.14690078
]
] | -146.984501 | -158.504501 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00053422,
0.00075408,
-0.00195842
],
[
-0.00053422,
-0.00075408,
0.00195842
],
[
0.00053422,
-0.00075408,
0.00195842
],
[
0.00053422,
0.00075408,
-0.00195842
],
[
-0.00231724,
-0.00577762,
0.00890317
],
[
-0.00231724,
0.00577762,
-0.00890317
],
[
0.00231724,
0.00577762,
-0.00890317
],
[
0.00231724,
-0.00577762,
0.00890317
],
[
0.00122183,
-0.00062882,
-0.00104158
],
[
0.00122183,
0.00062882,
0.00104158
],
[
-0.00122183,
0.00062882,
0.00104158
],
[
-0.00122183,
-0.00062882,
-0.00104158
],
[
-0.00021421,
0.00099846,
0.0002491
],
[
-0.00021421,
-0.00099846,
-0.0002491
],
[
0.00021421,
-0.00099846,
-0.0002491
],
[
0.00021421,
0.00099846,
0.0002491
],
[
-0.00020428,
0.00263283,
0.00115795
],
[
-0.00020428,
-0.00263283,
-0.00115795
],
[
0.00020428,
-0.00263283,
-0.00115795
],
[
0.00020428,
0.00263283,
0.00115795
]
] |
pbe
| true | 15 |
agm005266151-pbe-512
| 512 | 2 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.27359635,
7.93799073,
0.08310261
],
[
-3.27359635,
7.93799073,
0.08310261
],
[
0,
4.45567809,
6.19088218
]
] |
agm005266151
|
[
[
1.636798175,
3.968995365,
0.041551305
],
[
-1.636798175,
6.19683441,
3.136992395
],
[
0.762937032475176,
4.14739255571548,
2.7622498591694975
],
[
0.7629370324751759,
13.956427949284521,
0.49939645083050216
],
[
-0.7629370324751759,
16.18426699428452,
3.5948375408305018
],
[
-0.762937032475176,
6.37523160071548,
5.8576909491694975
],
[
-2.494582816793828,
11.5174515882912,
4.166662998868105
],
[
-2.494582816793828,
11.042047006708799,
5.285865491131895
],
[
2.494582816793828,
8.8142079617088,
2.1904244011318954
],
[
2.494582816793828,
9.2896125432912,
1.0712219088681045
],
[
-1.8619351482003967,
11.392998734937434,
1.969965605465368
],
[
-1.8619351482003965,
6.710821770062568,
1.291680704534632
],
[
1.8619351482003965,
8.938660815062569,
4.387121794534632
],
[
1.8619351482003967,
13.620837779937434,
5.065406695465368
],
[
0.1662241875270739,
5.232877445475582,
2.5342541284956814
],
[
0.16622418752707402,
12.87094305952442,
0.7273921815043186
],
[
-0.16622418752707402,
15.098782104524421,
3.8228332715043183
],
[
-0.1662241875270739,
7.460716490475582,
5.629695218495681
],
[
-0.7752699793641658,
14.85673822904771,
6.135146858129113
],
[
-0.775269979364166,
7.7027603659522885,
3.317381631870887
],
[
0.775269979364166,
5.474921320952289,
0.2219405418708872
],
[
0.7752699793641658,
12.628899184047711,
3.039705768129113
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.13415695,
0,
0
],
[
0,
0.09827284,
0.00934934
],
[
0,
0.00934929,
0.12803399
]
] | -146.984502 | -158.504502 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00055949,
0.00068167,
-0.00204785
],
[
-0.00055949,
-0.00068167,
0.00204785
],
[
0.00055949,
-0.00068167,
0.00204785
],
[
0.00055949,
0.00068167,
-0.00204785
],
[
-0.00239766,
-0.00516357,
0.00754248
],
[
-0.00239766,
0.00516357,
-0.00754248
],
[
0.00239766,
0.00516357,
-0.00754248
],
[
0.00239766,
-0.00516357,
0.00754248
],
[
0.00089117,
-0.00068246,
-0.00032108
],
[
0.00089117,
0.00068246,
0.00032108
],
[
-0.00089117,
0.00068246,
0.00032108
],
[
-0.00089117,
-0.00068246,
-0.00032108
],
[
0.00042899,
0.00056617,
0.00044087
],
[
0.00042899,
-0.00056617,
-0.00044087
],
[
-0.00042899,
-0.00056617,
-0.00044087
],
[
-0.00042899,
0.00056617,
0.00044087
],
[
-0.00034675,
0.00221262,
0.00120865
],
[
-0.00034675,
-0.00221262,
-0.00120865
],
[
0.00034675,
-0.00221262,
-0.00120865
],
[
0.00034675,
0.00221262,
0.00120865
]
] |
pbe
| true | 15 |
agm005266151-pbe-513
| 513 | 2 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.50624324,
7.18470773,
-0.05031007
],
[
-3.50624324,
7.18470773,
-0.05031007
],
[
0,
3.93888335,
6.08148442
]
] |
agm005266151
|
[
[
1.75312162,
3.592353865,
-0.025155035
],
[
-1.75312162,
5.56179554,
3.015587175
],
[
0.7960879344633556,
3.75003041887673,
2.673826388210388
],
[
0.7960879344633556,
12.588826716123272,
0.2662956817896119
],
[
-0.7960879344633556,
14.558268391123272,
3.3070378917896113
],
[
-0.7960879344633556,
5.71947209387673,
5.714568598210389
],
[
-2.6932131732633966,
10.371775412804181,
3.9493095674020093
],
[
-2.6932131732633966,
9.905965072195817,
5.07229692259799
],
[
2.6932131732633966,
7.936523397195818,
2.03155471259799
],
[
2.6932131732633966,
8.402333737804181,
0.9085673574020096
],
[
-1.9937133342042113,
10.282590938922098,
1.7724618429895762
],
[
-1.9937133342042115,
6.056266196077901,
1.1676602270104235
],
[
1.9937133342042115,
8.025707871077902,
4.208402437010424
],
[
1.9937133342042113,
12.252032613922099,
4.813204052989576
],
[
0.13155589429912273,
4.791844790332006,
2.4252737434041785
],
[
0.13155589429912284,
11.547012344667992,
0.5148483265958214
],
[
-0.13155589429912284,
13.516454019667993,
3.555590536595821
],
[
-0.13155589429912273,
6.761286465332006,
5.466015953404178
],
[
-1.0471218020352053,
13.134507277572734,
5.791413679837284
],
[
-1.0471218020352056,
7.143233207427265,
3.230192810162716
],
[
1.0471218020352056,
5.173791532427265,
0.1894506001627166
],
[
1.0471218020352053,
11.165065602572733,
2.7506714698372834
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.36592502,
0,
0
],
[
0,
-0.41417835,
0.22301907
],
[
0,
0.22301905,
-0.05015494
]
] | -146.834298 | -158.354298 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00657947,
-0.04147494,
0.07934516
],
[
0.00657947,
0.04147494,
-0.07934516
],
[
-0.00657947,
0.04147494,
-0.07934516
],
[
-0.00657947,
-0.04147494,
0.07934516
],
[
0.03498067,
0.03894317,
-0.08529063
],
[
0.03498067,
-0.03894317,
0.08529063
],
[
-0.03498067,
-0.03894317,
0.08529063
],
[
-0.03498067,
0.03894317,
-0.08529063
],
[
0.00957699,
0.0100009,
0.05198293
],
[
0.00957699,
-0.0100009,
-0.05198293
],
[
-0.00957699,
-0.0100009,
-0.05198293
],
[
-0.00957699,
0.0100009,
0.05198293
],
[
0.04456399,
-0.02970737,
0.00781036
],
[
0.04456399,
0.02970737,
-0.00781036
],
[
-0.04456399,
0.02970737,
-0.00781036
],
[
-0.04456399,
-0.02970737,
0.00781036
],
[
-0.00357221,
0.02055429,
0.00509495
],
[
-0.00357221,
-0.02055429,
-0.00509495
],
[
0.00357221,
-0.02055429,
-0.00509495
],
[
0.00357221,
0.02055429,
0.00509495
]
] |
pbe
| true | 15 |
agm005266151-pbe-52
| 52 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.50405096,
7.18968155,
-0.05179036
],
[
-3.50405096,
7.18968155,
-0.05179036
],
[
0,
3.9403625,
6.08224443
]
] |
agm005266151
|
[
[
1.75202548,
3.594840775,
-0.02589518
],
[
-1.75202548,
5.565022025,
3.015227035
],
[
0.79719612175672,
3.750548567470704,
2.6761923548585025
],
[
0.7971961217567198,
12.598995782529297,
0.26134914014149735
],
[
-0.7971961217567198,
14.569177032529296,
3.3024713551414977
],
[
-0.79719612175672,
5.720729817470704,
5.7173145698585035
],
[
-2.690019345081883,
10.377799267214055,
3.948543938298667
],
[
-2.690019345081883,
9.912107582785946,
5.071241986701334
],
[
2.690019345081883,
7.941926332785947,
2.0301197717013335
],
[
2.690019345081883,
8.407618017214055,
0.9074217232986668
],
[
-1.989747410349849,
10.288503466922013,
1.7716506966942995
],
[
-1.9897474103498485,
6.061040883077989,
1.165890798305701
],
[
1.9897474103498485,
8.03122213307799,
4.207013013305701
],
[
1.989747410349849,
12.258684716922012,
4.8127729116942985
],
[
0.13510853114599752,
4.794521128694267,
2.4293240464040182
],
[
0.13510853114599763,
11.555023221305733,
0.5082174485959818
],
[
-0.13510853114599763,
13.525204471305734,
3.549339663595982
],
[
-0.13510853114599752,
6.764702378694267,
5.470446261404018
],
[
-1.0428949540359898,
13.144666221045156,
5.78840993961104
],
[
-1.0428949540359898,
7.145240628954846,
3.23137598538896
],
[
1.0428949540359898,
5.175059378954846,
0.1902537703889596
],
[
1.0428949540359898,
11.174484971045155,
2.74728772461104
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-0.72309398,
0,
0
],
[
0,
-0.96548497,
-0.92563901
],
[
0,
-0.92563901,
-0.07536289
]
] | -146.83587 | -158.35587 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.04569047,
-0.02627509,
0.00068298
],
[
0.04569047,
0.02627509,
-0.00068298
],
[
-0.04569047,
0.02627509,
-0.00068298
],
[
-0.04569047,
-0.02627509,
0.00068298
],
[
0.03522848,
0.02378283,
-0.07676461
],
[
0.03522848,
-0.02378283,
0.07676461
],
[
-0.03522848,
-0.02378283,
0.07676461
],
[
-0.03522848,
0.02378283,
-0.07676461
],
[
-0.02469631,
0.03611325,
0.0752882
],
[
-0.02469631,
-0.03611325,
-0.0752882
],
[
0.02469631,
-0.03611325,
-0.0752882
],
[
0.02469631,
0.03611325,
0.0752882
],
[
0.03548698,
-0.04054216,
0.00078133
],
[
0.03548698,
0.04054216,
-0.00078133
],
[
-0.03548698,
0.04054216,
-0.00078133
],
[
-0.03548698,
-0.04054216,
0.00078133
],
[
-0.01245488,
0.02693225,
0.00564532
],
[
-0.01245488,
-0.02693225,
-0.00564532
],
[
0.01245488,
-0.02693225,
-0.00564532
],
[
0.01245488,
0.02693225,
0.00564532
]
] |
pbe
| true | 15 |
agm005266151-pbe-53
| 53 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.4996664,
7.1996292,
-0.05475093
],
[
-3.4996664,
7.1996292,
-0.05475093
],
[
0,
3.94332078,
6.08376446
]
] |
agm005266151
|
[
[
1.7498332,
3.5998146,
-0.027375465
],
[
-1.7498332,
5.5714749900000005,
3.014506765
],
[
0.7994085676802081,
3.751578680717755,
2.6809280768790646
],
[
0.7994085676802078,
12.619340109282247,
0.25145229312093537
],
[
-0.7994085676802078,
14.591000499282247,
3.2933345231209357
],
[
-0.7994085676802081,
5.723239070717755,
5.722810306879064
],
[
-2.68363553681304,
10.389845762293827,
3.9470131944891453
],
[
-2.68363553681304,
9.924393807706172,
5.069131635510856
],
[
2.68363553681304,
7.952733417706172,
2.0272494055108554
],
[
2.68363553681304,
8.418185372293827,
0.9051309644891448
],
[
-1.981822446002944,
10.300325506601178,
1.7700299143084033
],
[
-1.981822446002944,
6.070593283398823,
1.162350455691597
],
[
1.981822446002944,
8.042253673398823,
4.204232685691597
],
[
1.981822446002944,
12.271985896601176,
4.811912144308404
],
[
0.1422047795609841,
4.799869974958368,
2.4374293487637213
],
[
0.14220477956098376,
11.571048815041632,
0.49495102123627865
],
[
-0.14220477956098376,
13.542709205041632,
3.536833251236279
],
[
-0.1422047795609841,
6.771530364958369,
5.479311578763721
],
[
-1.0344502227172319,
13.164991887802811,
5.782398713358522
],
[
-1.0344502227172319,
7.149247682197188,
3.2337461166414787
],
[
1.0344502227172319,
5.177587292197189,
0.1918638866414786
],
[
1.0344502227172319,
11.193331497802813,
2.7405164833585216
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-2.89753147,
0,
0
],
[
0,
-2.07543363,
-3.22848944
],
[
0,
-3.22848954,
-0.08196485
]
] | -146.835557 | -158.355557 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.12305493,
0.00522511,
-0.1565772
],
[
0.12305493,
-0.00522511,
0.1565772
],
[
-0.12305493,
-0.00522511,
0.1565772
],
[
-0.12305493,
0.00522511,
-0.1565772
],
[
0.03532985,
-0.00711455,
-0.05861203
],
[
0.03532985,
0.00711455,
0.05861203
],
[
-0.03532985,
0.00711455,
0.05861203
],
[
-0.03532985,
-0.00711455,
-0.05861203
],
[
-0.09338564,
0.08728283,
0.12100628
],
[
-0.09338564,
-0.08728283,
-0.12100628
],
[
0.09338564,
-0.08728283,
-0.12100628
],
[
0.09338564,
0.08728283,
0.12100628
],
[
0.0172801,
-0.06337884,
-0.01402171
],
[
0.0172801,
0.06337884,
0.01402171
],
[
-0.0172801,
0.06337884,
0.01402171
],
[
-0.0172801,
-0.06337884,
-0.01402171
],
[
-0.0317992,
0.04006599,
0.0072848
],
[
-0.0317992,
-0.04006599,
-0.0072848
],
[
0.0317992,
-0.04006599,
-0.0072848
],
[
0.0317992,
0.04006599,
0.0072848
]
] |
pbe
| true | 15 |
agm005266151-pbe-54
| 54 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.50214863,
7.19399754,
-0.05307487
],
[
-3.50214863,
7.19399754,
-0.05307487
],
[
0,
3.94164601,
6.08290393
]
] |
agm005266151
|
[
[
1.751074315,
3.59699877,
-0.026537435
],
[
-1.751074315,
5.567821775,
3.01491453
],
[
0.7981547670375954,
3.7509934635133413,
2.678248228864855
],
[
0.798154767037595,
12.607824621486657,
0.25705399613514507
],
[
-0.798154767037595,
14.578647626486656,
3.298505961135145
],
[
-0.7981547670375954,
5.7218164685133415,
5.719700193864854
],
[
-2.6872508608350736,
10.383025475200856,
3.9478799786117595
],
[
-2.6872508608350736,
9.91743861979914,
5.070326176388241
],
[
2.6872508608350736,
7.946615614799141,
2.0288742113882403
],
[
2.6872508608350736,
8.412202470200857,
0.9064280136117593
],
[
-1.986311186973059,
10.293631767330394,
1.770948002729597
],
[
-1.986311186973059,
6.065186317669605,
1.1643542222704029
],
[
1.986311186973059,
8.036009322669605,
4.205806187270404
],
[
1.986311186973059,
12.264454772330394,
4.812399967729597
],
[
0.13818445360134146,
4.796840544351577,
2.4328422151819424
],
[
0.13818445360134124,
11.561977540648423,
0.5024600098180572
],
[
-0.13818445360134124,
13.532800545648424,
3.543911974818057
],
[
-0.13818445360134146,
6.767663549351576,
5.474294180181943
],
[
-1.0392339233552204,
13.153487407272252,
5.785800633033071
],
[
-1.0392339233552204,
7.146976687727749,
3.232405521966928
],
[
1.0392339233552204,
5.17615368272775,
0.19095355696692848
],
[
1.0392339233552204,
11.182664402272252,
2.744348668033071
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-1.66442787,
0,
0
],
[
0,
-1.44638272,
-1.92614676
],
[
0,
-1.92614675,
-0.08010044
]
] | -146.836298 | -158.356298 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.07948052,
-0.01322334,
-0.06721392
],
[
0.07948052,
0.01322334,
0.06721392
],
[
-0.07948052,
0.01322334,
0.06721392
],
[
-0.07948052,
-0.01322334,
-0.06721392
],
[
0.03525428,
0.01045782,
-0.06910419
],
[
0.03525428,
-0.01045782,
0.06910419
],
[
-0.03525428,
-0.01045782,
0.06910419
],
[
-0.03525428,
0.01045782,
-0.06910419
],
[
-0.0546688,
0.05855154,
0.09522374
],
[
-0.0546688,
-0.05855154,
-0.09522374
],
[
0.0546688,
-0.05855154,
-0.09522374
],
[
0.0546688,
0.05855154,
0.09522374
],
[
0.02740886,
-0.05027036,
-0.00615665
],
[
0.02740886,
0.05027036,
0.00615665
],
[
-0.02740886,
0.05027036,
0.00615665
],
[
-0.02740886,
-0.05027036,
-0.00615665
],
[
-0.02082499,
0.03257534,
0.00626617
],
[
-0.02082499,
-0.03257534,
-0.00626617
],
[
0.02082499,
-0.03257534,
-0.00626617
],
[
0.02082499,
0.03257534,
0.00626617
]
] |
pbe
| true | 15 |
agm005266151-pbe-55
| 55 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.50058769,
7.19574679,
-0.05489005
],
[
-3.50058769,
7.19574679,
-0.05489005
],
[
0,
3.94106789,
6.08267283
]
] |
agm005266151
|
[
[
1.750293845,
3.597873395,
-0.027445025
],
[
-1.750293845,
5.56840734,
3.01389139
],
[
0.799312641195223,
3.750332501398936,
2.6782959471953416
],
[
0.7993126411952227,
12.611695023601063,
0.25326036780465827
],
[
-0.7993126411952227,
14.582228968601065,
3.2945967828046583
],
[
-0.799312641195223,
5.7208664463989365,
5.719632362195342
],
[
-2.6849754373732146,
10.384459579304401,
3.945329138726258
],
[
-2.6849754373732146,
9.9186358356956,
5.068900006273742
],
[
2.6849754373732146,
7.948101890695599,
2.0275635912737413
],
[
2.6849754373732146,
8.413925634304402,
0.9039927237262584
],
[
-1.9845190774906993,
10.295760811996733,
1.76983928464353
],
[
-1.9845190774906993,
6.066266713003269,
1.16171703035647
],
[
1.9845190774906993,
8.03680065800327,
4.20305344535647
],
[
1.9845190774906993,
12.266294756996732,
4.81117569964353
],
[
0.14021435964085882,
4.796875452834566,
2.434129635872899
],
[
0.1402143596408587,
11.565152072165434,
0.49742667912710076
],
[
-0.1402143596408587,
13.535686017165434,
3.5387630941271007
],
[
-0.14021435964085882,
6.767409397834566,
5.475466050872899
],
[
-1.0371332922964445,
13.156646638349317,
5.782349091273183
],
[
-1.0371332922964447,
7.146448776650683,
3.231880053726817
],
[
1.0371332922964447,
5.175914831650683,
0.1905436387268167
],
[
1.0371332922964445,
11.186112693349317,
2.7410126762731832
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-1.20525283,
0,
0
],
[
0,
-0.33903924,
-1.19394024
],
[
0,
-1.19394029,
0.121655
]
] | -146.837313 | -158.357313 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.05900023,
0.01228198,
-0.043417
],
[
0.05900023,
-0.01228198,
0.043417
],
[
-0.05900023,
-0.01228198,
0.043417
],
[
-0.05900023,
0.01228198,
-0.043417
],
[
0.03436315,
-0.04484187,
0.06156754
],
[
0.03436315,
0.04484187,
-0.06156754
],
[
-0.03436315,
0.04484187,
-0.06156754
],
[
-0.03436315,
-0.04484187,
0.06156754
],
[
-0.01512221,
0.02694778,
0.03439336
],
[
-0.01512221,
-0.02694778,
-0.03439336
],
[
0.01512221,
-0.02694778,
-0.03439336
],
[
0.01512221,
0.02694778,
0.03439336
],
[
0.00206923,
-0.02350498,
-0.01391279
],
[
0.00206923,
0.02350498,
0.01391279
],
[
-0.00206923,
0.02350498,
0.01391279
],
[
-0.00206923,
-0.02350498,
-0.01391279
],
[
-0.02082542,
0.02655353,
0.00512148
],
[
-0.02082542,
-0.02655353,
-0.00512148
],
[
0.02082542,
-0.02655353,
-0.00512148
],
[
0.02082542,
0.02655353,
0.00512148
]
] |
pbe
| true | 15 |
agm005266151-pbe-56
| 56 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.49975767,
7.19667694,
-0.05585527
],
[
-3.49975767,
7.19667694,
-0.05585527
],
[
0,
3.94076048,
6.08254994
]
] |
agm005266151
|
[
[
1.749878835,
3.59833847,
-0.027927635
],
[
-1.749878835,
5.56871871,
3.0133473349999997
],
[
0.7999281664243191,
3.7499808728875337,
2.678321338031188
],
[
0.7999281664243196,
12.613753247112465,
0.2512430919688119
],
[
-0.7999281664243196,
14.584133487112465,
3.292518061968812
],
[
-0.7999281664243191,
5.720361112887534,
5.719596308031188
],
[
-2.6837656508679575,
10.385222245769674,
3.943972707052143
],
[
-2.6837656508679575,
9.919272354230324,
5.068141662947856
],
[
2.6837656508679575,
7.948892114230324,
2.0268666929478565
],
[
2.6837656508679575,
8.414842005769675,
0.9026977370521431
],
[
-1.9835662290321918,
10.29689285437177,
1.7692497601093982
],
[
-1.9835662290321916,
6.066841265628229,
1.1603146698906017
],
[
1.9835662290321916,
8.037221505628228,
4.201589639890601
],
[
1.9835662290321918,
12.26727309437177,
4.810524730109398
],
[
0.14129351156357794,
4.79689385092644,
2.4348142897393497
],
[
0.14129351156357783,
11.566840269073559,
0.4947501402606499
],
[
-0.14129351156357783,
13.53722050907356,
3.53602511026065
],
[
-0.14129351156357794,
6.76727409092644,
5.47608925973935
],
[
-1.0360165692060144,
13.158326619327276,
5.780513530224639
],
[
-1.036016569206014,
7.146167980672723,
3.23160083977536
],
[
1.036016569206014,
5.175787740672723,
0.1903258697753603
],
[
1.0360165692060144,
11.187946379327276,
2.7392385602246394
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-0.99387056,
0,
0
],
[
0,
0.20942,
-0.79970221
],
[
0,
-0.79970225,
0.19811504
]
] | -146.837462 | -158.357462 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.04818111,
0.02559587,
-0.03021239
],
[
0.04818111,
-0.02559587,
0.03021239
],
[
-0.04818111,
-0.02559587,
0.03021239
],
[
-0.04818111,
0.02559587,
-0.03021239
],
[
0.03402404,
-0.07421862,
0.13094995
],
[
0.03402404,
0.07421862,
-0.13094995
],
[
-0.03402404,
0.07421862,
-0.13094995
],
[
-0.03402404,
-0.07421862,
0.13094995
],
[
0.0057861,
0.01024353,
0.00273683
],
[
0.0057861,
-0.01024353,
-0.00273683
],
[
-0.0057861,
-0.01024353,
-0.00273683
],
[
-0.0057861,
0.01024353,
0.00273683
],
[
-0.01091442,
-0.0099486,
-0.01874102
],
[
-0.01091442,
0.0099486,
0.01874102
],
[
0.01091442,
0.0099486,
0.01874102
],
[
0.01091442,
-0.0099486,
-0.01874102
],
[
-0.02079534,
0.02204678,
0.00421451
],
[
-0.02079534,
-0.02204678,
-0.00421451
],
[
0.02079534,
-0.02204678,
-0.00421451
],
[
0.02079534,
0.02204678,
0.00421451
]
] |
pbe
| true | 15 |
agm005266151-pbe-57
| 57 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.498267,
7.19815086,
-0.05773615
],
[
-3.498267,
7.19815086,
-0.05773615
],
[
0,
3.93997522,
6.08220813
]
] |
agm005266151
|
[
[
1.7491335,
3.59907543,
-0.028868075
],
[
-1.7491335,
5.56906304,
3.0122359899999998
],
[
0.80121484266531,
3.7496070781600057,
2.6778564806198832
],
[
0.8012148426653103,
12.616682251839995,
0.24777528438011678
],
[
-0.8012148426653103,
14.586669861839994,
3.2888793493801165
],
[
-0.80121484266531,
5.719594688160006,
5.718960545619883
],
[
-2.68146660823095,
10.385521052675667,
3.9426476788092826
],
[
-2.6814666082309495,
9.920743497324334,
5.0651922161907175
],
[
2.6814666082309495,
7.950755887324334,
2.0240881511907167
],
[
2.68146660823095,
8.415533442675667,
0.9015436138092829
],
[
-1.98196982564454,
10.298688541598976,
1.7677579418294844
],
[
-1.9819698256445397,
6.067600788401022,
1.1578738231705155
],
[
1.9819698256445397,
8.037588398401022,
4.198977888170515
],
[
1.98196982564454,
12.268676151598976,
4.808862006829484
],
[
0.1427317423869,
4.796744047019193,
2.435336510477065
],
[
0.1427317423868999,
11.569545282980807,
0.49029525452293465
],
[
-0.1427317423868999,
13.539532892980807,
3.531399319522935
],
[
-0.1427317423869,
6.766731657019193,
5.476440575477065
],
[
-1.0345208106546,
13.160807036672768,
5.777112146808083
],
[
-1.0345208106546,
7.145457513327234,
3.230727748191916
],
[
1.0345208106546,
5.175469903327233,
0.1896236831919165
],
[
1.0345208106546,
11.190819426672768,
2.7360080818080834
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-0.55571422,
0,
0
],
[
0,
1.33722163,
-0.59549052
],
[
0,
-0.59549055,
1.98032769
]
] | -146.837971 | -158.357971 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01731472,
0.02956093,
0.04395235
],
[
0.01731472,
-0.02956093,
-0.04395235
],
[
-0.01731472,
-0.02956093,
-0.04395235
],
[
-0.01731472,
0.02956093,
0.04395235
],
[
0.03298539,
0.01090391,
-0.06351368
],
[
0.03298539,
-0.01090391,
0.06351368
],
[
-0.03298539,
-0.01090391,
0.06351368
],
[
-0.03298539,
0.01090391,
-0.06351368
],
[
0.04413368,
-0.01809905,
-0.05051277
],
[
0.04413368,
0.01809905,
0.05051277
],
[
-0.04413368,
0.01809905,
0.05051277
],
[
-0.04413368,
-0.01809905,
-0.05051277
],
[
-0.02333095,
0.00544024,
-0.02105327
],
[
-0.02333095,
-0.00544024,
0.02105327
],
[
0.02333095,
-0.00544024,
0.02105327
],
[
0.02333095,
0.00544024,
-0.02105327
],
[
-0.01731497,
0.01136696,
0.00198823
],
[
-0.01731497,
-0.01136696,
-0.00198823
],
[
0.01731497,
-0.01136696,
-0.00198823
],
[
0.01731497,
0.01136696,
0.00198823
]
] |
pbe
| true | 15 |
agm005266151-pbe-58
| 58 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.49846904,
7.19795109,
-0.05748123
],
[
-3.49846904,
7.19795109,
-0.05748123
],
[
0,
3.94008165,
6.08225445
]
] |
agm005266151
|
[
[
1.74923452,
3.598975545,
-0.028740615
],
[
-1.74923452,
5.56901637,
3.01238661
],
[
0.8010404328494038,
3.7496577035249348,
2.677919512841594
],
[
0.8010404328494038,
12.616285301475067,
0.24824525215840618
],
[
-0.8010404328494038,
14.586326126475067,
3.2893724771584063
],
[
-0.8010404328494038,
5.719698528524935,
5.719046737841594
],
[
-2.6817782059001556,
10.385480566114317,
3.942827250193256
],
[
-2.681778205900156,
9.92054408888568,
5.065591964806744
],
[
2.681778205900156,
7.950503263885682,
2.0244647398067435
],
[
2.6817782059001556,
8.415439741114318,
0.9017000251932564
],
[
-1.98218620334922,
10.298445191785559,
1.7679601356802799
],
[
-1.9821862033492197,
6.067497813214439,
1.15820462931972
],
[
1.9821862033492197,
8.03753863821444,
4.19933185431972
],
[
1.98218620334922,
12.268486016785559,
4.809087360680279
],
[
0.14253682966317527,
4.796764351833932,
2.435265715828191
],
[
0.14253682966317527,
11.569178653166066,
0.4908990491718087
],
[
-0.14253682966317527,
13.539219478166068,
3.5320262741718085
],
[
-0.14253682966317527,
6.766805176833932,
5.476392940828191
],
[
-1.0347235411208164,
13.160470894346144,
5.7775731765637754
],
[
-1.0347235411208167,
7.145553760653856,
3.230846038436224
],
[
1.0347235411208167,
5.175512935653856,
0.18971881343622451
],
[
1.0347235411208164,
11.190430069346144,
2.736445951563775
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-0.60372974,
0,
0
],
[
0,
1.20633419,
-0.62604842
],
[
0,
-0.62604851,
1.74892747
]
] | -146.837984 | -158.357984 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.02162381,
0.02912676,
0.03368236
],
[
0.02162381,
-0.02912676,
-0.03368236
],
[
-0.02162381,
-0.02912676,
-0.03368236
],
[
-0.02162381,
0.02912676,
0.03368236
],
[
0.03327524,
-0.00062193,
-0.03704044
],
[
0.03327524,
0.00062193,
0.03704044
],
[
-0.03327524,
0.00062193,
0.03704044
],
[
-0.03327524,
-0.00062193,
-0.03704044
],
[
0.03892818,
-0.01385418,
-0.04315582
],
[
0.03892818,
0.01385418,
0.04315582
],
[
-0.03892818,
0.01385418,
0.04315582
],
[
-0.03892818,
-0.01385418,
-0.04315582
],
[
-0.02144329,
0.00326594,
-0.02075446
],
[
-0.02144329,
-0.00326594,
0.02075446
],
[
0.02144329,
-0.00326594,
0.02075446
],
[
0.02144329,
0.00326594,
-0.02075446
],
[
-0.01767419,
0.01291079,
0.00221138
],
[
-0.01767419,
-0.01291079,
-0.00221138
],
[
0.01767419,
-0.01291079,
-0.00221138
],
[
0.01767419,
0.01291079,
0.00221138
]
] |
pbe
| true | 15 |
agm005266151-pbe-59
| 59 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.59581954,
6.83884979,
0.04932544
],
[
-3.59581954,
6.83884979,
0.04932544
],
[
0,
3.8321915,
6.21182573
]
] |
agm005266151
|
[
[
1.79790977,
3.419424895,
0.02466272
],
[
-1.79790977,
5.335520645,
3.130575585
],
[
0.7855432041649403,
3.6299005114406917,
2.7662190445729764
],
[
0.7855432041649402,
11.963894818559309,
0.4383447004270238
],
[
-0.7855432041649402,
13.87999056855931,
3.5442575654270234
],
[
-0.7855432041649403,
5.545996261440692,
5.8721319095729765
],
[
-2.7562704344982367,
9.957950210123016,
4.155147937584543
],
[
-2.7562704344982367,
9.468036619876983,
5.261241537415457
],
[
2.7562704344982367,
7.551940869876985,
2.1553286724154574
],
[
2.7562704344982367,
8.041854460123018,
1.0492350725845427
],
[
-2.0469865440991226,
9.84653456147124,
1.9848195621658065
],
[
-2.046986544099122,
5.747260768528763,
1.219744182834194
],
[
2.046986544099122,
7.663356518528763,
4.325657047834194
],
[
2.0469865440991226,
11.76263031147124,
5.090732427165806
],
[
0.039457071645201625,
4.599832877011645,
2.47037024537118
],
[
0.03945707164520185,
10.993962452988354,
0.7341934996288202
],
[
-0.03945707164520185,
12.910058202988354,
3.84010636462882
],
[
-0.039457071645201625,
6.515928627011645,
5.57628311037118
],
[
-1.0973839295889005,
12.489631645097091,
6.170636629375493
],
[
-1.0973839295889003,
6.93635518490291,
3.2457528456245064
],
[
1.0973839295889003,
5.0202594349029095,
0.1398399806245069
],
[
1.0973839295889005,
10.573535895097091,
3.064723764375493
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
1.21482305,
0,
0
],
[
0,
7.54999258,
-5.82560225
],
[
0,
-5.82560232,
-4.34407091
]
] | -146.691924 | -158.211924 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.14069569,
-0.14290331,
-0.21363505
],
[
0.14069569,
0.14290331,
0.21363505
],
[
-0.14069569,
0.14290331,
0.21363505
],
[
-0.14069569,
-0.14290331,
-0.21363505
],
[
0.04390342,
0.08566026,
-0.52252189
],
[
0.04390342,
-0.08566026,
0.52252189
],
[
-0.04390342,
-0.08566026,
0.52252189
],
[
-0.04390342,
0.08566026,
-0.52252189
],
[
-0.04610582,
0.01235087,
-0.05091164
],
[
-0.04610582,
-0.01235087,
0.05091164
],
[
0.04610582,
-0.01235087,
0.05091164
],
[
0.04610582,
0.01235087,
-0.05091164
],
[
-0.06226831,
0.16332747,
0.01501087
],
[
-0.06226831,
-0.16332747,
-0.01501087
],
[
0.06226831,
-0.16332747,
-0.01501087
],
[
0.06226831,
0.16332747,
0.01501087
],
[
-0.08224935,
0.20400801,
-0.0926545
],
[
-0.08224935,
-0.20400801,
0.0926545
],
[
0.08224935,
-0.20400801,
0.0926545
],
[
0.08224935,
0.20400801,
-0.0926545
]
] |
pbe
| true | 15 |
agm005266151-pbe-6
| 6 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.49767291,
7.19928464,
-0.05864611
],
[
-3.49767291,
7.19928464,
-0.05864611
],
[
0,
3.93983152,
6.08278441
]
] |
agm005266151
|
[
[
1.748836455,
3.59964232,
-0.029323055
],
[
-1.748836455,
5.56955808,
3.0120691500000003
],
[
0.8017415861024613,
3.7500104264129632,
2.678235114512552
],
[
0.801741586102461,
12.618474613587038,
0.24586487048744843
],
[
-0.801741586102461,
14.588390373587037,
3.2872570754874486
],
[
-0.8017415861024613,
5.7199261864129625,
5.7196273195125515
],
[
-2.6803716111668416,
10.386427920476457,
3.9419571945703527
],
[
-2.6803716111668416,
9.921888639523544,
5.064927200429648
],
[
2.6803716111668416,
7.951972879523544,
2.0235349954296478
],
[
2.6803716111668416,
8.416512160476456,
0.9005649895703524
],
[
-1.9810544794916565,
10.299996343943118,
1.7666539959877106
],
[
-1.9810544794916565,
6.068488696056882,
1.1574459890122897
],
[
1.9810544794916565,
8.038404456056881,
4.19883819401229
],
[
1.9810544794916565,
12.269912103943119,
4.808046200987711
],
[
0.142928171282929,
4.797083573365854,
2.4353916534481845
],
[
0.14292817128292867,
11.571401466634146,
0.4887083315518158
],
[
-0.14292817128292867,
13.541317226634147,
3.530100536551816
],
[
-0.142928171282929,
6.766999333365854,
5.476783858448185
],
[
-1.0342141712285078,
13.16263790502573,
5.776326850804372
],
[
-1.0342141712285073,
7.145678654974271,
3.230557544195629
],
[
1.0342141712285073,
5.1757628949742704,
0.18916533919562853
],
[
1.0342141712285078,
11.19272214502573,
2.7349346458043717
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-0.76725214,
0,
0
],
[
0,
0.92901627,
-0.3703569
],
[
0,
-0.37035688,
1.06858574
]
] | -146.838411 | -158.358411 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01666922,
0.02506903,
0.02796557
],
[
0.01666922,
-0.02506903,
-0.02796557
],
[
-0.01666922,
-0.02506903,
-0.02796557
],
[
-0.01666922,
0.02506903,
0.02796557
],
[
0.03349926,
0.00654384,
-0.04158067
],
[
0.03349926,
-0.00654384,
0.04158067
],
[
-0.03349926,
-0.00654384,
0.04158067
],
[
-0.03349926,
0.00654384,
-0.04158067
],
[
0.03525224,
-0.00754526,
-0.03783313
],
[
0.03525224,
0.00754526,
0.03783313
],
[
-0.03525224,
0.00754526,
0.03783313
],
[
-0.03525224,
-0.00754526,
-0.03783313
],
[
-0.01427155,
-0.00538261,
-0.01478903
],
[
-0.01427155,
0.00538261,
0.01478903
],
[
0.01427155,
0.00538261,
0.01478903
],
[
0.01427155,
-0.00538261,
-0.01478903
],
[
-0.01532717,
0.00670768,
0.00073906
],
[
-0.01532717,
-0.00670768,
-0.00073906
],
[
0.01532717,
-0.00670768,
-0.00073906
],
[
0.01532717,
0.00670768,
0.00073906
]
] |
pbe
| true | 15 |
agm005266151-pbe-60
| 60 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.49576659,
7.20247781,
-0.06143542
],
[
-3.49576659,
7.20247781,
-0.06143542
],
[
0,
3.9392326,
6.08405338
]
] |
agm005266151
|
[
[
1.747883295,
3.601238905,
-0.03071771
],
[
-1.747883295,
5.570855205,
3.0113089800000004
],
[
0.8034193807046442,
3.7508548389289373,
2.678991229468038
],
[
0.8034193807046441,
12.623717081071064,
0.24016462053196222
],
[
-0.8034193807046441,
14.593333381071064,
3.2821913105319624
],
[
-0.8034193807046442,
5.7204711389289375,
5.721017919468038
],
[
-2.677004604350839,
10.38869584119983,
3.939874050637028
],
[
-2.677004604350839,
9.925108678800171,
5.063335179362973
],
[
2.677004604350839,
7.955492378800171,
2.0213084893629722
],
[
2.677004604350839,
8.41907954119983,
0.8978473606370276
],
[
-1.9783454828736673,
10.303710825267535,
1.7635265801482494
],
[
-1.9783454828736675,
6.070861094732467,
1.155629269851751
],
[
1.9783454828736675,
8.040477394732466,
4.197655959851751
],
[
1.9783454828736673,
12.273327125267535,
4.805553270148249
],
[
0.14386474328719412,
4.797847194990476,
2.4356937339067257
],
[
0.14386474328719423,
11.576724725009527,
0.4834621160932742
],
[
-0.14386474328719423,
13.546341025009525,
3.5254888060932745
],
[
-0.14386474328719412,
6.767463494990476,
5.477720423906726
],
[
-1.032994867382758,
13.167827926438637,
5.773341675731037
],
[
-1.032994867382758,
7.145976593561363,
3.2298675542689637
],
[
1.032994867382758,
5.176360293561363,
0.18784086426896318
],
[
1.032994867382758,
11.198211626438638,
2.731314985731037
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-1.11725478,
0,
0
],
[
0,
0.3599344,
0.21463152
],
[
0,
0.21463151,
-0.47055829
]
] | -146.839131 | -158.359131 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00391589,
0.01626158,
0.01357718
],
[
0.00391589,
-0.01626158,
-0.01357718
],
[
-0.00391589,
-0.01626158,
-0.01357718
],
[
-0.00391589,
0.01626158,
0.01357718
],
[
0.03415235,
0.0240214,
-0.05268325
],
[
0.03415235,
-0.0240214,
0.05268325
],
[
-0.03415235,
-0.0240214,
0.05268325
],
[
-0.03415235,
0.0240214,
-0.05268325
],
[
0.02752677,
0.00767617,
-0.02618047
],
[
0.02752677,
-0.00767617,
0.02618047
],
[
-0.02752677,
-0.00767617,
0.02618047
],
[
-0.02752677,
0.00767617,
-0.02618047
],
[
0.00269674,
-0.02607331,
0.0001676
],
[
0.00269674,
0.02607331,
-0.0001676
],
[
-0.00269674,
0.02607331,
-0.0001676
],
[
-0.00269674,
-0.02607331,
0.0001676
],
[
-0.00985376,
-0.0055658,
-0.00279268
],
[
-0.00985376,
0.0055658,
0.00279268
],
[
0.00985376,
0.0055658,
0.00279268
],
[
0.00985376,
-0.0055658,
-0.00279268
]
] |
pbe
| true | 15 |
agm005266151-pbe-61
| 61 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.49195395,
7.20886414,
-0.06701403
],
[
-3.49195395,
7.20886414,
-0.06701403
],
[
0,
3.93803476,
6.08659133
]
] |
agm005266151
|
[
[
1.745976975,
3.60443207,
-0.033507015
],
[
-1.745976975,
5.57344945,
3.00978865
],
[
0.8067702504702946,
3.7525425146210525,
2.6805049415357702
],
[
0.8067702504702945,
12.634203145378947,
0.22876266346422947
],
[
-0.8067702504702945,
14.603220525378948,
3.27205832846423
],
[
-0.8067702504702946,
5.721559894621052,
5.723800606535771
],
[
-2.670274767220641,
10.393230281733068,
3.935709198627963
],
[
-2.6702747672206413,
9.931550138266932,
5.060149736372038
],
[
2.6702747672206413,
7.962532758266931,
2.0168540713720375
],
[
2.670274767220641,
8.42421290173307,
0.8924135336279624
],
[
-1.9729310046930089,
10.311139421073145,
1.7572720193367557
],
[
-1.9729310046930093,
6.075606238926854,
1.151995585663244
],
[
1.9729310046930093,
8.044623618926854,
4.195291250663244
],
[
1.9729310046930089,
12.280156801073145,
4.800567684336756
],
[
0.14573572035614402,
4.7993721692703595,
2.4363005039403958
],
[
0.14573572035614424,
11.58737349072964,
0.4729671010596047
],
[
-0.14573572035614424,
13.55639087072964,
3.5162627660596044
],
[
-0.14573572035614402,
6.76838954927036,
5.479596168940395
],
[
-1.0305577064823648,
13.178211747949787,
5.767367800868247
],
[
-1.0305577064823646,
7.146568672050212,
3.228491134131753
],
[
1.0305577064823646,
5.177551292050213,
0.185195469131753
],
[
1.0305577064823648,
11.209194367949786,
2.724072135868247
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-1.82005289,
0,
0
],
[
0,
-0.79912254,
1.40137715
],
[
0,
1.40137711,
-3.59172849
]
] | -146.839305 | -158.359305 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.02101622,
-0.00204276,
-0.0147788
],
[
-0.02101622,
0.00204276,
0.0147788
],
[
0.02101622,
0.00204276,
0.0147788
],
[
0.02101622,
-0.00204276,
-0.0147788
],
[
0.03536516,
0.05874233,
-0.07485993
],
[
0.03536516,
-0.05874233,
0.07485993
],
[
-0.03536516,
-0.05874233,
0.07485993
],
[
-0.03536516,
0.05874233,
-0.07485993
],
[
0.01107165,
0.0383302,
-0.00229338
],
[
0.01107165,
-0.0383302,
0.00229338
],
[
-0.01107165,
-0.0383302,
0.00229338
],
[
-0.01107165,
0.0383302,
-0.00229338
],
[
0.03677763,
-0.0677591,
0.02912031
],
[
0.03677763,
0.0677591,
-0.02912031
],
[
-0.03677763,
0.0677591,
-0.02912031
],
[
-0.03677763,
-0.0677591,
0.02912031
],
[
0.00149742,
-0.0319977,
-0.01015136
],
[
0.00149742,
0.0319977,
0.01015136
],
[
-0.00149742,
0.0319977,
0.01015136
],
[
-0.00149742,
-0.0319977,
-0.01015136
]
] |
pbe
| true | 15 |
agm005266151-pbe-62
| 62 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.49345267,
7.20635372,
-0.06482112
],
[
-3.49345267,
7.20635372,
-0.06482112
],
[
0,
3.93850562,
6.08559369
]
] |
agm005266151
|
[
[
1.746726335,
3.60317686,
-0.03241056
],
[
-1.746726335,
5.57242967,
3.0103862849999996
],
[
0.8054523340596418,
3.75187898045426,
2.6799101561433116
],
[
0.8054523340596416,
12.63008126954574,
0.23324444885668827
],
[
-0.8054523340596416,
14.59933407954574,
3.276041293856688
],
[
-0.8054523340596418,
5.72113179045426,
5.722707001143312
],
[
-2.6729208474903032,
10.391447658756906,
3.937346596857618
],
[
-2.6729208474903032,
9.929018211243093,
5.061401698142381
],
[
2.6729208474903032,
7.959765401243093,
2.0186048531423815
],
[
2.6729208474903032,
8.422194848756908,
0.894549751857618
],
[
-1.9750599386303749,
10.308219231402397,
1.7597306574896128
],
[
-1.9750599386303749,
6.073741018597604,
1.1534239475103871
],
[
1.9750599386303749,
8.042993828597606,
4.1962207925103865
],
[
1.9750599386303749,
12.277472041402397,
4.802527502489613
],
[
0.1449999102770273,
4.798772261025874,
2.4360623704485573
],
[
0.14499991027702697,
11.583187988974124,
0.4770922345514424
],
[
-0.14499991027702697,
13.552440798974125,
3.5198890795514415
],
[
-0.1449999102770273,
6.768025071025875,
5.478859215448558
],
[
-1.031515962014104,
13.174130583131129,
5.769715572163048
],
[
-1.031515962014104,
7.1463352868688705,
3.2290327228369518
],
[
1.031515962014104,
5.177082476868871,
0.1862358778369524
],
[
1.031515962014104,
11.20487777313113,
2.726918727163047
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-1.54320928,
0,
0
],
[
0,
-0.34454863,
0.93557521
],
[
0,
0.93557518,
-2.37237056
]
] | -146.839433 | -158.359433 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01084697,
0.00511776,
-0.00341394
],
[
-0.01084697,
-0.00511776,
0.00341394
],
[
0.01084697,
-0.00511776,
0.00341394
],
[
0.01084697,
0.00511776,
-0.00341394
],
[
0.03510719,
0.04506003,
-0.06618903
],
[
0.03510719,
-0.04506003,
0.06618903
],
[
-0.03510719,
-0.04506003,
0.06618903
],
[
-0.03510719,
0.04506003,
-0.06618903
],
[
0.0175007,
0.02644958,
-0.01146922
],
[
0.0175007,
-0.02644958,
0.01146922
],
[
-0.0175007,
-0.02644958,
0.01146922
],
[
-0.0175007,
0.02644958,
-0.01146922
],
[
0.0235443,
-0.05122645,
0.01755942
],
[
0.0235443,
0.05122645,
-0.01755942
],
[
-0.0235443,
0.05122645,
-0.01755942
],
[
-0.0235443,
-0.05122645,
0.01755942
],
[
-0.00283663,
-0.02195893,
-0.00736011
],
[
-0.00283663,
0.02195893,
0.00736011
],
[
0.00283663,
0.02195893,
0.00736011
],
[
0.00283663,
-0.02195893,
-0.00736011
]
] |
pbe
| true | 15 |
agm005266151-pbe-63
| 63 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.49200114,
7.20786584,
-0.06576884
],
[
-3.49200114,
7.20786584,
-0.06576884
],
[
0,
3.93853012,
6.08541563
]
] |
agm005266151
|
[
[
1.74600057,
3.60393292,
-0.03288442
],
[
-1.74600057,
5.57319798,
3.009823395
],
[
0.8061524532168318,
3.7524757451859214,
2.680056427512503
],
[
0.8061524532168316,
12.632520994814078,
0.2311137074874966
],
[
-0.8061524532168316,
14.601786054814077,
3.2738215224874967
],
[
-0.8061524532168318,
5.721740805185921,
5.722764242512503
],
[
-2.670467329681765,
10.39308663038793,
3.935652235270223
],
[
-2.6704673296817645,
9.93044022961207,
5.060933529729777
],
[
2.6704673296817645,
7.961175169612071,
2.0182257147297777
],
[
2.670467329681765,
8.42382157038793,
0.8929444202702226
],
[
-1.9732057384934845,
10.310304271599403,
1.7583822227167951
],
[
-1.9732057384934847,
6.074692468400595,
1.1527879122832048
],
[
1.9732057384934847,
8.043957528400595,
4.1954957272832045
],
[
1.9732057384934845,
12.279569331599404,
4.801090037716795
],
[
0.1456987889248812,
4.798763937442818,
2.43628122261701
],
[
0.1456987889248813,
11.586232802557182,
0.4748889123829905
],
[
-0.1456987889248813,
13.555497862557182,
3.51759672738299
],
[
-0.1456987889248812,
6.768028997442817,
5.478989037617009
],
[
-1.0307617379028633,
13.17678526134576,
5.767934713387802
],
[
-1.0307617379028633,
7.146741598654241,
3.2286510516121987
],
[
1.0307617379028633,
5.177476538654241,
0.1859432366121992
],
[
1.0307617379028633,
11.207520201345758,
2.7252268983878007
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-1.18719036,
0,
0
],
[
0,
0.22240262,
1.20098474
],
[
0,
1.20098469,
-3.14202908
]
] | -146.839846 | -158.359846 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0013204,
-0.0138825,
-0.0212529
],
[
0.0013204,
0.0138825,
0.0212529
],
[
-0.0013204,
0.0138825,
0.0212529
],
[
-0.0013204,
-0.0138825,
-0.0212529
],
[
0.03518136,
-0.00368671,
0.05985993
],
[
0.03518136,
0.00368671,
-0.05985993
],
[
-0.03518136,
0.00368671,
-0.05985993
],
[
-0.03518136,
-0.00368671,
0.05985993
],
[
0.01845261,
0.02558082,
-0.01169459
],
[
0.01845261,
-0.02558082,
0.01169459
],
[
-0.01845261,
-0.02558082,
0.01169459
],
[
-0.01845261,
0.02558082,
-0.01169459
],
[
0.00899896,
-0.02556538,
0.01453762
],
[
0.00899896,
0.02556538,
-0.01453762
],
[
-0.00899896,
0.02556538,
-0.01453762
],
[
-0.00899896,
-0.02556538,
0.01453762
],
[
-0.00017094,
-0.02701111,
-0.00813193
],
[
-0.00017094,
0.02701111,
0.00813193
],
[
0.00017094,
0.02701111,
0.00813193
],
[
0.00017094,
-0.02701111,
-0.00813193
]
] |
pbe
| true | 15 |
agm005266151-pbe-64
| 64 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.4913265,
7.20856864,
-0.06620932
],
[
-3.4913265,
7.20856864,
-0.06620932
],
[
0,
3.9385415,
6.08533287
]
] |
agm005266151
|
[
[
1.74566325,
3.60428432,
-0.03310466
],
[
-1.74566325,
5.57355507,
3.0095617750000003
],
[
0.8064777778164901,
3.752753252372579,
2.680124457491256
],
[
0.80647777781649,
12.633654777627422,
0.23012333750874392
],
[
-0.80647777781649,
14.602925527627422,
3.2727897725087445
],
[
-0.8064777778164901,
5.722024002372579,
5.722790892491256
],
[
-2.66932712248287,
10.393848462660916,
3.934864714322912
],
[
-2.66932712248287,
9.931101067339084,
5.060715950677088
],
[
2.66932712248287,
7.961830317339084,
2.0180495156770886
],
[
2.66932712248287,
8.424577712660916,
0.8921982793229117
],
[
-1.9723440470532598,
10.311273310718057,
1.7577554705117553
],
[
-1.97234404705326,
6.075134719281944,
1.1524923244882446
],
[
1.97234404705326,
8.044405469281944,
4.195158759488245
],
[
1.9723440470532598,
12.280544060718059,
4.800421905511755
],
[
0.14602354381148996,
4.798759935890415,
2.4363829489193383
],
[
0.14602354381148963,
11.587648094109586,
0.47386484608066204
],
[
-0.14602354381148963,
13.556918844109585,
3.5165312810806624
],
[
-0.14602354381148996,
6.768030685890415,
5.479049383919338
],
[
-1.0304112151336349,
13.178019203953117,
5.767107028331203
],
[
-1.0304112151336349,
7.146930326046884,
3.2284736366687965
],
[
1.0304112151336349,
5.177659576046884,
0.1858072016687966
],
[
1.0304112151336349,
11.208748453953117,
2.7244405933312037
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-1.03167606,
0,
0
],
[
0,
0.47373902,
1.3271412
],
[
0,
1.32714121,
-3.51179546
]
] | -146.839895 | -158.359895 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00690215,
-0.02242335,
-0.02941015
],
[
0.00690215,
0.02242335,
0.02941015
],
[
-0.00690215,
0.02242335,
0.02941015
],
[
-0.00690215,
-0.02242335,
-0.02941015
],
[
0.03539686,
-0.02622703,
0.11805157
],
[
0.03539686,
0.02622703,
-0.11805157
],
[
-0.03539686,
0.02622703,
-0.11805157
],
[
-0.03539686,
-0.02622703,
0.11805157
],
[
0.01913382,
0.02513594,
-0.01173431
],
[
0.01913382,
-0.02513594,
0.01173431
],
[
-0.01913382,
-0.02513594,
0.01173431
],
[
-0.01913382,
0.02513594,
-0.01173431
],
[
0.00264428,
-0.01386499,
0.01323311
],
[
0.00264428,
0.01386499,
-0.01323311
],
[
-0.00264428,
0.01386499,
-0.01323311
],
[
-0.00264428,
-0.01386499,
0.01323311
],
[
0.00122268,
-0.02958062,
-0.00859225
],
[
0.00122268,
0.02958062,
0.00859225
],
[
-0.00122268,
0.02958062,
0.00859225
],
[
-0.00122268,
-0.02958062,
-0.00859225
]
] |
pbe
| true | 15 |
agm005266151-pbe-65
| 65 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.49030211,
7.20962317,
-0.06648999
],
[
-3.49030211,
7.20962317,
-0.06648999
],
[
0,
3.93887496,
6.08470478
]
] |
agm005266151
|
[
[
1.745151055,
3.604811585,
-0.033244995
],
[
-1.745151055,
5.574249065,
3.009107395
],
[
0.8069149869220893,
3.7532159600295527,
2.67996661510271
],
[
0.8069149869220893,
12.635467859970449,
0.22940579489729024
],
[
-0.8069149869220893,
14.604905339970449,
3.27175818489729
],
[
-0.8069149869220893,
5.7226534400295535,
5.72231900510271
],
[
-2.6675726689265638,
10.395104751257222,
3.9342338724085453
],
[
-2.667572668926564,
9.932454028742779,
5.059843317591454
],
[
2.667572668926564,
7.963016548742779,
2.0174909275914543
],
[
2.6675726689265638,
8.425667271257222,
0.8918814824085453
],
[
-1.9710474912126685,
10.31290359344635,
1.7571074716015946
],
[
-1.9710474912126685,
6.0757802265536505,
1.1522649383984054
],
[
1.9710474912126685,
8.04521770655365,
4.194617328398405
],
[
1.9710474912126685,
12.28234107344635,
4.799459861601595
],
[
0.1464661651685124,
4.798880200185714,
2.436498492204128
],
[
0.1464661651685124,
11.589803619814287,
0.4728739177958719
],
[
-0.1464661651685124,
13.559241099814287,
3.515226307795872
],
[
-0.1464661651685124,
6.768317680185714,
5.478850882204128
],
[
-1.0299003017568915,
13.180019942068604,
5.7658707106965315
],
[
-1.0299003017568915,
7.147538837931395,
3.2282064793034695
],
[
1.0299003017568915,
5.1781013579313955,
0.1858540893034693
],
[
1.0299003017568915,
11.210582462068604,
2.7235183206965305
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-0.76067244,
0,
0
],
[
0,
0.91588099,
1.13654882
],
[
0,
1.13654876,
-2.96975069
]
] | -146.84027 | -158.36027 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01374954,
-0.03421581,
-0.02700895
],
[
0.01374954,
0.03421581,
0.02700895
],
[
-0.01374954,
0.03421581,
0.02700895
],
[
-0.01374954,
-0.03421581,
-0.02700895
],
[
0.03533799,
-0.01785829,
0.09928403
],
[
0.03533799,
0.01785829,
-0.09928403
],
[
-0.03533799,
0.01785829,
-0.09928403
],
[
-0.03533799,
-0.01785829,
0.09928403
],
[
0.02116615,
0.0215859,
-0.01267613
],
[
0.02116615,
-0.0215859,
0.01267613
],
[
-0.02116615,
-0.0215859,
0.01267613
],
[
-0.02116615,
0.0215859,
-0.01267613
],
[
-0.00552987,
0.00180908,
0.00970914
],
[
-0.00552987,
-0.00180908,
-0.00970914
],
[
0.00552987,
-0.00180908,
-0.00970914
],
[
0.00552987,
0.00180908,
0.00970914
],
[
0.00266602,
-0.03115733,
-0.00877636
],
[
0.00266602,
0.03115733,
0.00877636
],
[
-0.00266602,
0.03115733,
0.00877636
],
[
-0.00266602,
-0.03115733,
-0.00877636
]
] |
pbe
| true | 15 |
agm005266151-pbe-66
| 66 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.48722895,
7.21278675,
-0.06733198
],
[
-3.48722895,
7.21278675,
-0.06733198
],
[
0,
3.93987534,
6.08282048
]
] |
agm005266151
|
[
[
1.743614475,
3.606393375,
-0.03366599
],
[
-1.743614475,
5.576331045,
3.00774425
],
[
0.8082249059052554,
3.7546043182039854,
2.679493004647562
],
[
0.8082249059052558,
12.640906851796014,
0.2272532753524382
],
[
-0.8082249059052558,
14.610844521796015,
3.2686635153524377
],
[
-0.8082249059052554,
5.724541988203986,
5.720903244647562
],
[
-2.6623118647689377,
10.398873559283686,
3.932341254954925
],
[
-2.6623118647689377,
9.936512950716313,
5.057225505045074
],
[
2.6623118647689377,
7.966575280716315,
2.0158152650450742
],
[
2.6623118647689377,
8.428935889283686,
0.8909310149549252
],
[
-1.9671597647385104,
10.317794419824747,
1.7551634364547637
],
[
-1.9671597647385106,
6.077716750175256,
1.1515828435452362
],
[
1.9671597647385106,
8.047654420175256,
4.192993083545236
],
[
1.9671597647385104,
12.287732089824747,
4.796573676454764
],
[
0.1477928429588714,
4.799239979052918,
2.436844887589213
],
[
0.14779284295887196,
11.596271190947082,
0.46990139241078654
],
[
-0.14779284295887196,
13.566208860947082,
3.5113116324107865
],
[
-0.1477928429588714,
6.769177649052917,
5.478255127589213
],
[
-1.0283681596970145,
13.186022885452733,
5.762161979001727
],
[
-1.0283681596970145,
7.1493636245472665,
3.227404780998273
],
[
1.0283681596970145,
5.179425954547267,
0.1859945409982734
],
[
1.0283681596970145,
11.216085215452733,
2.7207517390017264
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.07984693,
0,
0
],
[
0,
2.31328382,
0.56469138
],
[
0,
0.56469134,
-1.29212893
]
] | -146.841095 | -158.361095 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.03256504,
-0.06829427,
-0.01979477
],
[
0.03256504,
0.06829427,
0.01979477
],
[
-0.03256504,
0.06829427,
0.01979477
],
[
-0.03256504,
-0.06829427,
-0.01979477
],
[
0.03446255,
0.00728181,
0.04325095
],
[
0.03446255,
-0.00728181,
-0.04325095
],
[
-0.03446255,
-0.00728181,
-0.04325095
],
[
-0.03446255,
0.00728181,
0.04325095
],
[
0.0279804,
0.01055215,
-0.01748179
],
[
0.0279804,
-0.01055215,
0.01748179
],
[
-0.0279804,
-0.01055215,
0.01748179
],
[
-0.0279804,
0.01055215,
-0.01748179
],
[
-0.03092813,
0.04826938,
0.00015499
],
[
-0.03092813,
-0.04826938,
-0.00015499
],
[
0.03092813,
-0.04826938,
-0.00015499
],
[
0.03092813,
0.04826938,
0.00015499
],
[
0.00597758,
-0.03439797,
-0.00904831
],
[
0.00597758,
0.03439797,
0.00904831
],
[
-0.00597758,
0.03439797,
0.00904831
],
[
-0.00597758,
-0.03439797,
-0.00904831
]
] |
pbe
| true | 15 |
agm005266151-pbe-67
| 67 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.48108262,
7.21911392,
-0.06901598
],
[
-3.48108262,
7.21911392,
-0.06901598
],
[
0,
3.94187611,
6.0790519
]
] |
agm005266151
|
[
[
1.74054131,
3.60955696,
-0.03450799
],
[
-1.74054131,
5.580495015,
3.00501796
],
[
0.8108375744555208,
3.7573808050255137,
2.6785452751369867
],
[
0.8108375744555207,
12.651785089974485,
0.22294871486301293
],
[
-0.8108375744555207,
14.622723144974485,
3.262474664863013
],
[
-0.8108375744555208,
5.728318860025514,
5.7180712251369865
],
[
-2.6518005989040616,
10.406410441576707,
3.9285559318694667
],
[
-2.6518005989040616,
9.944631563423293,
5.051989958130533
],
[
2.6518005989040616,
7.973693508423294,
2.0124640081305323
],
[
2.6518005989040616,
8.435472386576706,
0.8890299818694675
],
[
-1.959391891938775,
10.327577445847684,
1.7512753026268544
],
[
-1.959391891938775,
6.081588449152315,
1.1502186873731457
],
[
1.959391891938775,
8.052526504152315,
4.1897446373731455
],
[
1.959391891938775,
12.298515500847685,
4.790801252626854
],
[
0.1504410425070588,
4.799956390911436,
2.4375369296568135
],
[
0.1504410425070586,
11.609209504088563,
0.46395706034318657
],
[
-0.1504410425070586,
13.580147559088562,
3.503483010343186
],
[
-0.1504410425070588,
6.770894445911436,
5.477062879656813
],
[
-1.0253059955381087,
13.19803057191408,
5.7547446748705156
],
[
-1.0253059955381083,
7.153011433085919,
3.2258012151294833
],
[
1.0253059955381083,
5.182073378085919,
0.18627526512948359
],
[
1.0253059955381087,
11.22709251691408,
2.715218724870516
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
1.74975838,
0,
0
],
[
0,
5.07017759,
-0.57147862
],
[
0,
-0.57147867,
2.0386019
]
] | -146.841379 | -158.361379 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.07159723,
-0.13780668,
-0.00443819
],
[
0.07159723,
0.13780668,
0.00443819
],
[
-0.07159723,
0.13780668,
0.00443819
],
[
-0.07159723,
-0.13780668,
-0.00443819
],
[
0.0334302,
0.05784862,
-0.06957432
],
[
0.0334302,
-0.05784862,
0.06957432
],
[
-0.0334302,
-0.05784862,
0.06957432
],
[
-0.0334302,
0.05784862,
-0.06957432
],
[
0.04144188,
-0.01148777,
-0.02567149
],
[
0.04144188,
0.01148777,
0.02567149
],
[
-0.04144188,
0.01148777,
0.02567149
],
[
-0.04144188,
-0.01148777,
-0.02567149
],
[
-0.0816761,
0.14220452,
-0.01925105
],
[
-0.0816761,
-0.14220452,
0.01925105
],
[
0.0816761,
-0.14220452,
0.01925105
],
[
0.0816761,
0.14220452,
-0.01925105
],
[
0.01333279,
-0.04213691,
-0.00998589
],
[
0.01333279,
0.04213691,
0.00998589
],
[
-0.01333279,
0.04213691,
0.00998589
],
[
-0.01333279,
-0.04213691,
-0.00998589
]
] |
pbe
| true | 15 |
agm005266151-pbe-68
| 68 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.48313977,
7.21699624,
-0.06845235
],
[
-3.48313977,
7.21699624,
-0.06845235
],
[
0,
3.94120646,
6.08031323
]
] |
agm005266151
|
[
[
1.741569885,
3.60849812,
-0.034226175
],
[
-1.741569885,
5.57910135,
3.0059304399999998
],
[
0.8099623558362601,
3.7564515076719536,
2.6788624205763023
],
[
0.8099623558362601,
12.648144202328046,
0.22438949442369777
],
[
-0.8099623558362601,
14.618747432328046,
3.2645461094236974
],
[
-0.8099623558362601,
5.727054737671953,
5.719019035576301
],
[
-2.655319844202518,
10.403887767375567,
3.9298228340143466
],
[
-2.655319844202518,
9.941914402624434,
5.053742310985653
],
[
2.655319844202518,
7.971311172624434,
2.0135856959856526
],
[
2.655319844202518,
8.433284537375567,
0.8896662190143472
],
[
-1.9619926179427627,
10.324303220626595,
1.7525766120283013
],
[
-1.9619926179427634,
6.080292489373408,
1.1506753029716987
],
[
1.9619926179427634,
8.050895719373408,
4.190831917971699
],
[
1.9619926179427627,
12.294906450626595,
4.792733227028301
],
[
0.14955410938578662,
4.799716249975964,
2.437305237014131
],
[
0.14955410938578684,
11.60487946002404,
0.4659466779858694
],
[
-0.14955410938578684,
13.575482690024039,
3.5061032929858698
],
[
-0.14955410938578662,
6.770319479975964,
5.47746185201413
],
[
-1.0263311320635156,
13.194011930521476,
5.757227233153496
],
[
-1.0263311320635151,
7.151790239478524,
3.226337911846503
],
[
1.0263311320635151,
5.181187009478524,
0.1861812968465033
],
[
1.0263311320635156,
11.223408700521476,
2.7170706181534965
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
1.20486335,
0,
0
],
[
0,
4.14776474,
-0.18483591
],
[
0,
-0.1848359,
0.9188536
]
] | -146.841484 | -158.361484 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.05857932,
-0.11463717,
-0.00949295
],
[
0.05857932,
0.11463717,
0.00949295
],
[
-0.05857932,
0.11463717,
0.00949295
],
[
-0.05857932,
-0.11463717,
-0.00949295
],
[
0.03370867,
0.0407205,
-0.03153819
],
[
0.03370867,
-0.0407205,
0.03153819
],
[
-0.03370867,
-0.0407205,
0.03153819
],
[
-0.03370867,
0.0407205,
-0.03153819
],
[
0.03626147,
-0.00411133,
-0.02300341
],
[
0.03626147,
0.00411133,
0.02300341
],
[
-0.03626147,
0.00411133,
0.02300341
],
[
-0.03626147,
-0.00411133,
-0.02300341
],
[
-0.0645475,
0.11053051,
-0.01316088
],
[
-0.0645475,
-0.11053051,
0.01316088
],
[
0.0645475,
-0.11053051,
0.01316088
],
[
0.0645475,
0.11053051,
-0.01316088
],
[
0.0108652,
-0.039615,
-0.0097273
],
[
0.0108652,
0.039615,
0.0097273
],
[
-0.0108652,
0.039615,
0.0097273
],
[
-0.0108652,
-0.039615,
-0.0097273
]
] |
pbe
| true | 15 |
agm005266151-pbe-69
| 69 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.6081054,
6.84748234,
0.05157854
],
[
-3.6081054,
6.84748234,
0.05157854
],
[
0,
3.83916541,
6.1993363
]
] |
agm005266151
|
[
[
1.8040527,
3.42374117,
0.02578927
],
[
-1.8040527,
5.343323875,
3.12545742
],
[
0.7921066096637819,
3.6313127151500773,
2.7601905121127546
],
[
0.7921066096637821,
11.983234669849923,
0.44263471788724534
],
[
-0.7921066096637821,
13.902817374849922,
3.5423028678872455
],
[
-0.7921066096637819,
5.550895420150077,
5.859858662112754
],
[
-2.766740646766986,
9.972711554341506,
4.139986377201145
],
[
-2.7667406467669857,
9.481001240658493,
5.262175152798854
],
[
2.7667406467669857,
7.561418535658494,
2.1625070027988538
],
[
2.766740646766986,
8.053128849341507,
1.040318227201146
],
[
-2.05540306404858,
9.855961246718836,
1.9832287976556666
],
[
-2.05540306404858,
5.758586138281164,
1.2195964323443331
],
[
2.05540306404858,
7.6781688432811634,
4.319264582344332
],
[
2.05540306404858,
11.775543951718836,
5.082896947655667
],
[
0.04603956922821606,
4.606636642386115,
2.470524922843825
],
[
0.04603956922821606,
11.007910742613886,
0.7323003071561748
],
[
-0.04603956922821606,
12.927493447613887,
3.831968457156175
],
[
-0.04603956922821606,
6.526219347386115,
5.570193072843824
],
[
-1.1053127451235856,
12.519676469503452,
6.157370894401035
],
[
-1.1053127451235858,
6.934036325496548,
3.2447906355989637
],
[
1.1053127451235858,
5.014453620496548,
0.14512248559896418
],
[
1.1053127451235856,
10.600093764503452,
3.0577027444010354
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.24625752,
0,
0
],
[
0,
11.10630535,
-1.64788272
],
[
0,
-1.64788275,
-4.64680659
]
] | -146.691562 | -158.211562 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.05367048,
0.13278399,
-0.40040822
],
[
-0.05367048,
-0.13278399,
0.40040822
],
[
0.05367048,
-0.13278399,
0.40040822
],
[
0.05367048,
0.13278399,
-0.40040822
],
[
0.06778072,
-0.63416136,
1.18103313
],
[
0.06778072,
0.63416136,
-1.18103313
],
[
-0.06778072,
0.63416136,
-1.18103313
],
[
-0.06778072,
-0.63416136,
1.18103313
],
[
0.05409555,
-0.03740924,
-0.19454643
],
[
0.05409555,
0.03740924,
0.19454643
],
[
-0.05409555,
0.03740924,
0.19454643
],
[
-0.05409555,
-0.03740924,
-0.19454643
],
[
-0.02146783,
0.10597265,
-0.03099109
],
[
-0.02146783,
-0.10597265,
0.03099109
],
[
0.02146783,
-0.10597265,
0.03099109
],
[
0.02146783,
0.10597265,
-0.03099109
],
[
-0.0093521,
0.01675131,
-0.10685813
],
[
-0.0093521,
-0.01675131,
0.10685813
],
[
0.0093521,
-0.01675131,
0.10685813
],
[
0.0093521,
0.01675131,
-0.10685813
]
] |
pbe
| true | 15 |
agm005266151-pbe-7
| 7 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.48197648,
7.21891811,
-0.06882556
],
[
-3.48197648,
7.21891811,
-0.06882556
],
[
0,
3.94193524,
6.0796465
]
] |
agm005266151
|
[
[
1.74098824,
3.609459055,
-0.03441278
],
[
-1.74098824,
5.580426675,
3.00541047
],
[
0.8106578862608513,
3.757059729599499,
2.6786833447474185
],
[
0.8106578862608509,
12.6517441104005,
0.22348878525258137
],
[
-0.8106578862608509,
14.6227117304005,
3.2633120352525813
],
[
-0.8106578862608513,
5.728027349599499,
5.718506594747418
],
[
-2.653162663058544,
10.406417217338499,
3.929009880847709
],
[
-2.653162663058544,
9.944321862661502,
5.05280874915229
],
[
2.653162663058544,
7.973354242661502,
2.0129854991522906
],
[
2.653162663058544,
8.435449597338499,
0.8891866308477095
],
[
-1.9603711430758146,
10.327184780682787,
1.7517213301238859
],
[
-1.9603711430758146,
6.081619059317212,
1.150450799876114
],
[
1.9603711430758146,
8.052586679317212,
4.1902740498761135
],
[
1.9603711430758146,
12.298152400682786,
4.791544580123886
],
[
0.14994334338506088,
4.800538213052992,
2.4374432481529644
],
[
0.14994334338506077,
11.608265626947006,
0.46472888184703554
],
[
-0.14994334338506077,
13.579233246947005,
3.5045521318470354
],
[
-0.14994334338506088,
6.771505833052991,
5.477266498152964
],
[
-1.0257068080317744,
13.197496976493674,
5.755750062395932
],
[
-1.0257068080317744,
7.153242103506326,
3.2260685676040683
],
[
1.0257068080317744,
5.182274483506325,
0.186245317604068
],
[
1.0257068080317744,
11.226529356493675,
2.7159268123959315
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
1.18137634,
0,
0
],
[
0,
3.81672972,
-0.24233576
],
[
0,
-0.24233577,
1.39701476
]
] | -146.841927 | -158.361927 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.04919518,
-0.09857953,
-0.01496455
],
[
0.04919518,
0.09857953,
0.01496455
],
[
-0.04919518,
0.09857953,
0.01496455
],
[
-0.04919518,
-0.09857953,
-0.01496455
],
[
0.03258708,
0.04096434,
-0.03164959
],
[
0.03258708,
-0.04096434,
0.03164959
],
[
-0.03258708,
-0.04096434,
0.03164959
],
[
-0.03258708,
0.04096434,
-0.03164959
],
[
0.0363649,
-0.00683173,
-0.02198122
],
[
0.0363649,
0.00683173,
0.02198122
],
[
-0.0363649,
0.00683173,
0.02198122
],
[
-0.0363649,
-0.00683173,
-0.02198122
],
[
-0.05570503,
0.09917555,
-0.0109264
],
[
-0.05570503,
-0.09917555,
0.0109264
],
[
0.05570503,
-0.09917555,
0.0109264
],
[
0.05570503,
0.09917555,
-0.0109264
],
[
0.01063465,
-0.03640931,
-0.00969892
],
[
0.01063465,
0.03640931,
0.00969892
],
[
-0.01063465,
0.03640931,
0.00969892
],
[
-0.01063465,
-0.03640931,
-0.00969892
]
] |
pbe
| true | 15 |
agm005266151-pbe-70
| 70 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.47848659,
7.22468373,
-0.0699452
],
[
-3.47848659,
7.22468373,
-0.0699452
],
[
0,
3.94412158,
6.07764632
]
] |
agm005266151
|
[
[
1.739243295,
3.612341865,
-0.0349726
],
[
-1.739243295,
5.584402655,
3.00385056
],
[
0.8127416434895154,
3.7588838702030998,
2.678146255262412
],
[
0.8127416434895154,
12.662544379796898,
0.22078650473758804
],
[
-0.8127416434895154,
14.634605169796899,
3.2596096647375883
],
[
-0.8127416434895154,
5.7309446602031,
5.716969415262413
],
[
-2.646694945130618,
10.414005713557096,
3.926570945179937
],
[
-2.6466949451306183,
9.951544116442905,
5.050008134820064
],
[
2.6466949451306183,
7.979483326442905,
2.0111849748200634
],
[
2.646694945130618,
8.441944923557095,
0.8877477851799369
],
[
-1.9555095720865068,
10.335829957352685,
1.7491554987689064
],
[
-1.9555095720865068,
6.085598292647315,
1.1497772612310937
],
[
1.9555095720865068,
8.057659082647316,
4.188600421231094
],
[
1.9555095720865068,
12.307890747352683,
4.787978658768907
],
[
0.15110966643837387,
4.803003330065547,
2.4378571423636433
],
[
0.15110966643837376,
11.618424919934453,
0.46107561763635685
],
[
-0.15110966643837376,
13.590485709934454,
3.499898777636357
],
[
-0.15110966643837387,
6.775064120065546,
5.4766803023636434
],
[
-1.02383475010424,
13.207952977250745,
5.75131850731368
],
[
-1.0238347501042402,
7.157596852749256,
3.2252605726863197
],
[
1.0238347501042402,
5.1855360627492555,
0.18643741268632003
],
[
1.02383475010424,
11.235892187250744,
2.71249534731368
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
1.06199016,
0,
0
],
[
0,
2.71073879,
-0.40239916
],
[
0,
-0.40239923,
2.76728208
]
] | -146.842975 | -158.362975 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.02090525,
-0.05026854,
-0.03126721
],
[
0.02090525,
0.05026854,
0.03126721
],
[
-0.02090525,
0.05026854,
0.03126721
],
[
-0.02090525,
-0.05026854,
-0.03126721
],
[
0.03020534,
0.04179671,
-0.03232072
],
[
0.03020534,
-0.04179671,
0.03232072
],
[
-0.03020534,
-0.04179671,
0.03232072
],
[
-0.03020534,
0.04179671,
-0.03232072
],
[
0.03707373,
-0.01618411,
-0.01887101
],
[
0.03707373,
0.01618411,
0.01887101
],
[
-0.03707373,
0.01618411,
0.01887101
],
[
-0.03707373,
-0.01618411,
-0.01887101
],
[
-0.02798013,
0.06429506,
-0.0037339
],
[
-0.02798013,
-0.06429506,
0.0037339
],
[
0.02798013,
-0.06429506,
0.0037339
],
[
0.02798013,
0.06429506,
-0.0037339
],
[
0.00979241,
-0.02814317,
-0.00947835
],
[
0.00979241,
0.02814317,
0.00947835
],
[
-0.00979241,
0.02814317,
0.00947835
],
[
-0.00979241,
-0.02814317,
-0.00947835
]
] |
pbe
| true | 15 |
agm005266151-pbe-71
| 71 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.47150682,
7.23621496,
-0.07218448
],
[
-3.47150682,
7.23621496,
-0.07218448
],
[
0,
3.94849426,
6.07364596
]
] |
agm005266151
|
[
[
1.73575341,
3.61810748,
-0.03609224
],
[
-1.73575341,
5.59235461,
3.0007307400000003
],
[
0.8168975579181637,
3.7625292836910673,
2.677071929073697
],
[
0.8168975579181632,
12.684147766308932,
0.21538209092630325
],
[
-0.8168975579181632,
14.658394896308932,
3.252205070926304
],
[
-0.8168975579181637,
5.736776413691067,
5.713894909073697
],
[
-2.633774770896129,
10.429182295112561,
3.921693096095488
],
[
-2.633774770896129,
9.965989014887437,
5.044406883904513
],
[
2.633774770896129,
7.991741884887437,
2.0075839039045125
],
[
2.633774770896129,
8.45493516511256,
0.8848701160954873
],
[
-1.9457981104564186,
10.353122941378164,
1.7440239401486757
],
[
-1.9457981104564188,
6.093554108621836,
1.1484300798513245
],
[
1.9457981104564188,
8.067801238621836,
4.185253059851325
],
[
1.9457981104564186,
12.327370071378164,
4.780846920148676
],
[
0.15343699107690723,
4.807929094796443,
2.438683977503112
],
[
0.15343699107690734,
11.63874795520356,
0.45377004249688846
],
[
-0.15343699107690734,
13.61299508520356,
3.4905930224968884
],
[
-0.15343699107690723,
6.7821762247964426,
5.475506957503112
],
[
-1.020093947440632,
13.228868333402557,
5.742455867507211
],
[
-1.0200939474406319,
7.166302976597441,
3.2236441124927904
],
[
1.0200939474406319,
5.192055846597442,
0.18682113249279042
],
[
1.020093947440632,
11.254621203402557,
2.70563288750721
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.89657301,
0,
0
],
[
0,
0.60088144,
-0.7342443
],
[
0,
-0.73424431,
5.57613165
]
] | -146.843779 | -158.363779 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.03503993,
0.04524127,
-0.06374144
],
[
-0.03503993,
-0.04524127,
0.06374144
],
[
0.03503993,
-0.04524127,
0.06374144
],
[
0.03503993,
0.04524127,
-0.06374144
],
[
0.02484022,
0.04322842,
-0.03334412
],
[
0.02484022,
-0.04322842,
0.03334412
],
[
-0.02484022,
-0.04322842,
0.03334412
],
[
-0.02484022,
0.04322842,
-0.03334412
],
[
0.03711086,
-0.03419155,
-0.0134972
],
[
0.03711086,
0.03419155,
0.0134972
],
[
-0.03711086,
0.03419155,
0.0134972
],
[
-0.03711086,
-0.03419155,
-0.0134972
],
[
0.02604041,
-0.00446574,
0.00936432
],
[
0.02604041,
0.00446574,
-0.00936432
],
[
-0.02604041,
0.00446574,
-0.00936432
],
[
-0.02604041,
-0.00446574,
0.00936432
],
[
0.00810231,
-0.01060013,
-0.009291
],
[
0.00810231,
0.01060013,
0.009291
],
[
-0.00810231,
0.01060013,
0.009291
],
[
-0.00810231,
-0.01060013,
-0.009291
]
] |
pbe
| true | 15 |
agm005266151-pbe-72
| 72 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46984394,
7.23954127,
-0.07311539
],
[
-3.46984394,
7.23954127,
-0.07311539
],
[
0,
3.94953549,
6.07440333
]
] |
agm005266151
|
[
[
1.73492197,
3.619770635,
-0.036557695
],
[
-1.73492197,
5.59453838,
3.00064397
],
[
0.8178078652029941,
3.7638225720290728,
2.677071420071995
],
[
0.8178078652029939,
12.690027712970927,
0.21389946492800493
],
[
-0.8178078652029939,
14.664795457970929,
3.2511011299280055
],
[
-0.8178078652029941,
5.738590317029073,
5.714273085071995
],
[
-2.6303238386284105,
10.43371074389257,
3.9210074315990413
],
[
-2.6303238386284105,
9.969675031107432,
5.0443667834009585
],
[
2.6303238386284105,
7.994907286107431,
2.007165118400959
],
[
2.6303238386284105,
8.458942998892569,
0.8838057665990414
],
[
-1.9430782202465546,
10.35778259201664,
1.742694651619925
],
[
-1.9430782202465546,
6.096067692983361,
1.148276233380075
],
[
1.9430782202465546,
8.070835437983362,
4.185477898380075
],
[
1.9430782202465546,
12.33255033701664,
4.779896316619925
],
[
0.1542379288816218,
4.809275225728832,
2.439557515810941
],
[
0.15423792888162158,
11.644575059271169,
0.45141336918905917
],
[
-0.15423792888162158,
13.61934280427117,
3.4886150341890594
],
[
-0.1542379288816218,
6.784042970728832,
5.476759180810941
],
[
-1.0191026378519557,
13.234579987518217,
5.741350291835515
],
[
-1.0191026378519563,
7.168805787481783,
3.224023923164485
],
[
1.0191026378519563,
5.194038042481783,
0.1868222581644856
],
[
1.0191026378519557,
11.259812242518217,
2.7041486268355146
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.73498786,
0,
0
],
[
0,
-0.1721306,
-0.42700065
],
[
0,
-0.42700064,
4.1447989
]
] | -146.844407 | -158.364407 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.02411693,
0.03674664,
-0.05825773
],
[
-0.02411693,
-0.03674664,
0.05825773
],
[
0.02411693,
-0.03674664,
0.05825773
],
[
0.02411693,
0.03674664,
-0.05825773
],
[
0.0232332,
0.01058417,
0.03754744
],
[
0.0232332,
-0.01058417,
-0.03754744
],
[
-0.0232332,
-0.01058417,
-0.03754744
],
[
-0.0232332,
0.01058417,
0.03754744
],
[
0.02407298,
-0.0252074,
-0.00552664
],
[
0.02407298,
0.0252074,
0.00552664
],
[
-0.02407298,
0.0252074,
0.00552664
],
[
-0.02407298,
-0.0252074,
-0.00552664
],
[
0.0280382,
-0.00600456,
0.00566166
],
[
0.0280382,
0.00600456,
-0.00566166
],
[
-0.0280382,
0.00600456,
-0.00566166
],
[
-0.0280382,
-0.00600456,
0.00566166
],
[
0.00540778,
-0.00159095,
-0.00873366
],
[
0.00540778,
0.00159095,
0.00873366
],
[
-0.00540778,
0.00159095,
0.00873366
],
[
-0.00540778,
-0.00159095,
-0.00873366
]
] |
pbe
| true | 15 |
agm005266151-pbe-73
| 73 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46607607,
7.24707822,
-0.0752247
],
[
-3.46607607,
7.24707822,
-0.0752247
],
[
0,
3.95189477,
6.07611944
]
] |
agm005266151
|
[
[
1.733038035,
3.62353911,
-0.03761235
],
[
-1.733038035,
5.599486495,
3.0004473700000003
],
[
0.8198672973143136,
3.7667528832728836,
2.6770702284011594
],
[
0.819867297314314,
12.703350941727114,
0.21054009159884082
],
[
-0.819867297314314,
14.679298326727114,
3.248599811598841
],
[
-0.8198672973143136,
5.742700268272884,
5.7151299484011595
],
[
-2.6225099628077113,
10.443972313562906,
3.91945357717117
],
[
-2.6225099628077113,
9.978026281437092,
5.04427618282883
],
[
2.6225099628077113,
8.002078896437093,
2.0062164628288306
],
[
2.6225099628077113,
8.468024928562906,
0.8813938571711696
],
[
-1.9369195962503007,
10.368341309332678,
1.7396822412249253
],
[
-1.9369195962503007,
6.101762515667322,
1.1479280787750752
],
[
1.9369195962503007,
8.077709900667323,
4.185987798775075
],
[
1.9369195962503007,
12.344288694332677,
4.777741961224924
],
[
0.15605050868179682,
4.812323450899418,
2.4415382542525212
],
[
0.1560505086817967,
11.65778037410058,
0.44607206574747926
],
[
-0.1560505086817967,
13.63372775910058,
3.4841317857474796
],
[
-0.15605050868179682,
6.788270835899419,
5.479597974252521
],
[
-1.016857675443762,
13.247523236096246,
5.738844363045394
],
[
-1.0168576754437617,
7.174475358903754,
3.224885396954607
],
[
1.0168576754437617,
5.1985279739037535,
0.1868256769546062
],
[
1.016857675443762,
11.271575851096246,
2.700784643045394
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.34737116,
0,
0
],
[
0,
-2.00751271,
0.28101765
],
[
0,
0.28101766,
0.85843353
]
] | -146.844864 | -158.364864 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00009245,
0.01805968,
-0.0456021
],
[
-0.00009245,
-0.01805968,
0.0456021
],
[
0.00009245,
-0.01805968,
0.0456021
],
[
0.00009245,
0.01805968,
-0.0456021
],
[
0.01993551,
-0.06292205,
0.19662645
],
[
0.01993551,
0.06292205,
-0.19662645
],
[
-0.01993551,
0.06292205,
-0.19662645
],
[
-0.01993551,
-0.06292205,
0.19662645
],
[
-0.00602355,
-0.00510976,
0.01239529
],
[
-0.00602355,
0.00510976,
-0.01239529
],
[
0.00602355,
0.00510976,
-0.01239529
],
[
0.00602355,
-0.00510976,
0.01239529
],
[
0.03409745,
-0.01110819,
-0.00308905
],
[
0.03409745,
0.01110819,
0.00308905
],
[
-0.03409745,
0.01110819,
0.00308905
],
[
-0.03409745,
-0.01110819,
-0.00308905
],
[
0.00073463,
0.01703449,
-0.0084083
],
[
0.00073463,
-0.01703449,
0.0084083
],
[
-0.00073463,
-0.01703449,
0.0084083
],
[
-0.00073463,
0.01703449,
-0.0084083
]
] |
pbe
| true | 15 |
agm005266151-pbe-74
| 74 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46482865,
7.24928128,
-0.07589364
],
[
-3.46482865,
7.24928128,
-0.07589364
],
[
0,
3.95254294,
6.07685833
]
] |
agm005266151
|
[
[
1.732414325,
3.62464064,
-0.03794682
],
[
-1.732414325,
5.6009121099999994,
3.000482345
],
[
0.8205733249305965,
3.767632372432214,
2.677023140201267
],
[
0.8205733249305962,
12.707201657567785,
0.20961874479873305
],
[
-0.8205733249305962,
14.683473127567785,
3.248047909798733
],
[
-0.8205733249305965,
5.743903842432214,
5.715452305201267
],
[
-2.6198253726308374,
10.446792323233101,
3.919636979310706
],
[
-2.6198253726308374,
9.9805846467669,
5.043863235689294
],
[
2.6198253726308374,
8.0043131767669,
2.0054340706892946
],
[
2.6198253726308374,
8.4705208532331,
0.8812078143107056
],
[
-1.9348641244263538,
10.371415121070402,
1.7388015093061389
],
[
-1.9348641244263538,
6.103418908929598,
1.1478403756938613
],
[
1.9348641244263538,
8.079690378929598,
4.186269540693862
],
[
1.9348641244263538,
12.347686591070403,
4.777230674306138
],
[
0.1567635736477626,
4.813107273568266,
2.442286612764289
],
[
0.1567635736477624,
11.661726756431733,
0.44435527223571125
],
[
-0.1567635736477624,
13.637998226431733,
3.4827844372357113
],
[
-0.1567635736477626,
6.789378743568266,
5.480715777764289
],
[
-1.0161028913908783,
13.251355034556632,
5.738181337370036
],
[
-1.0161028913908785,
7.176021935443371,
3.225318877629965
],
[
1.0161028913908785,
5.199750465443371,
0.18688971262996482
],
[
1.0161028913908783,
11.275083564556631,
2.6997521723700353
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.26651476,
0,
0
],
[
0,
-2.29231085,
0.25066789
],
[
0,
0.25066788,
0.37453727
]
] | -146.845256 | -158.365256 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01174557,
-0.0008133,
-0.01978436
],
[
0.01174557,
0.0008133,
0.01978436
],
[
-0.01174557,
0.0008133,
0.01978436
],
[
-0.01174557,
-0.0008133,
-0.01978436
],
[
0.01846985,
-0.03895064,
0.13108132
],
[
0.01846985,
0.03895064,
-0.13108132
],
[
-0.01846985,
0.03895064,
-0.13108132
],
[
-0.01846985,
-0.03895064,
0.13108132
],
[
-0.01524198,
0.0008104,
0.01742732
],
[
-0.01524198,
-0.0008104,
-0.01742732
],
[
0.01524198,
-0.0008104,
-0.01742732
],
[
0.01524198,
0.0008104,
0.01742732
],
[
0.03164832,
-0.00672865,
-0.00772307
],
[
0.03164832,
0.00672865,
0.00772307
],
[
-0.03164832,
0.00672865,
0.00772307
],
[
-0.03164832,
-0.00672865,
-0.00772307
],
[
-0.00013912,
0.02138477,
-0.00828854
],
[
-0.00013912,
-0.02138477,
0.00828854
],
[
0.00013912,
-0.02138477,
0.00828854
],
[
0.00013912,
0.02138477,
-0.00828854
]
] |
pbe
| true | 15 |
agm005266151-pbe-75
| 75 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.4631106,
7.25231551,
-0.07681495
],
[
-3.4631106,
7.25231551,
-0.07681495
],
[
0,
3.95343565,
6.07787598
]
] |
agm005266151
|
[
[
1.7315553,
3.626157755,
-0.038407475
],
[
-1.7315553,
5.60287558,
3.000530515
],
[
0.8215450698614999,
3.768843598907468,
2.6769582149164934
],
[
0.8215450698614997,
12.712505246092531,
0.2083498750835068
],
[
-0.8215450698614997,
14.689223071092531,
3.2472878650835066
],
[
-0.8215450698614999,
5.745561423907468,
5.715896204916493
],
[
-2.61612915593703,
10.450676300060115,
3.9198897040625256
],
[
-2.6161291559370303,
9.984108194939886,
5.0432943659374745
],
[
2.6161291559370303,
8.007390369939884,
2.004356375937474
],
[
2.61612915593703,
8.473958475060115,
0.8809517140625259
],
[
-1.9320340453807734,
10.375648683943666,
1.7375883810965451
],
[
-1.932034045380774,
6.105700161056333,
1.1477197089034548
],
[
1.932034045380774,
8.082417986056333,
4.1866576989034545
],
[
1.9320340453807734,
12.352366508943666,
4.776526371096545
],
[
0.15774517266548393,
4.814186429903518,
2.443317659443574
],
[
0.15774517266548393,
11.667162415096481,
0.441990430556426
],
[
-0.15774517266548393,
13.64388024009648,
3.4809284205564257
],
[
-0.15774517266548393,
6.790904254903518,
5.482255649443574
],
[
-1.0150636209272883,
13.256632869571051,
5.7372679121924115
],
[
-1.015063620927288,
7.1781516254289475,
3.2259161578075886
],
[
1.015063620927288,
5.201433800428948,
0.1869781678075882
],
[
1.0150636209272883,
11.279915044571052,
2.6983299221924115
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.19458916,
0,
0
],
[
0,
-2.67422166,
0.21280235
],
[
0,
0.21280237,
-0.25915025
]
] | -146.845472 | -158.365472 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.02764429,
-0.02647015,
0.01573284
],
[
0.02764429,
0.02647015,
-0.01573284
],
[
-0.02764429,
0.02647015,
-0.01573284
],
[
-0.02764429,
-0.02647015,
0.01573284
],
[
0.01650029,
-0.00574109,
0.04078718
],
[
0.01650029,
0.00574109,
-0.04078718
],
[
-0.01650029,
0.00574109,
-0.04078718
],
[
-0.01650029,
-0.00574109,
0.04078718
],
[
-0.02773629,
0.00891559,
0.02319151
],
[
-0.02773629,
-0.00891559,
-0.02319151
],
[
0.02773629,
-0.00891559,
-0.02319151
],
[
0.02773629,
0.00891559,
0.02319151
],
[
0.02790376,
-0.00081916,
-0.01360642
],
[
0.02790376,
0.00081916,
0.01360642
],
[
-0.02790376,
0.00081916,
0.01360642
],
[
-0.02790376,
-0.00081916,
-0.01360642
],
[
-0.0018483,
0.0280458,
-0.0080452
],
[
-0.0018483,
-0.0280458,
0.0080452
],
[
0.0018483,
-0.0280458,
0.0080452
],
[
0.0018483,
0.0280458,
-0.0080452
]
] |
pbe
| true | 15 |
agm005266151-pbe-76
| 76 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.4629478,
7.25260305,
-0.07690225
],
[
-3.4629478,
7.25260305,
-0.07690225
],
[
0,
3.95352024,
6.07797242
]
] |
agm005266151
|
[
[
1.7314739,
3.626301525,
-0.038451125
],
[
-1.7314739,
5.603061645,
3.000535085
],
[
0.8216371408744719,
3.768958364900331,
2.67695209310117
],
[
0.821637140874472,
12.713007855099669,
0.20822961689883
],
[
-0.821637140874472,
14.689767975099668,
3.24721582689883
],
[
-0.8216371408744719,
5.7457184849003315,
5.71593830310117
],
[
-2.6157788990677755,
10.451044283787304,
3.9199136474267755
],
[
-2.615778899067776,
9.984442176212697,
5.043240482573225
],
[
2.615778899067776,
8.007682056212698,
2.004254272573224
],
[
2.6157788990677755,
8.474284163787303,
0.8809274374267761
],
[
-1.931765848736646,
10.376049905565438,
1.7374734268765368
],
[
-1.9317658487366458,
6.105916314434563,
1.1477082831234633
],
[
1.9317658487366458,
8.082676434434564,
4.186694493123463
],
[
1.931765848736646,
12.352810025565436,
4.776459636876536
],
[
0.15783821721837,
4.814288640647469,
2.4434153679875164
],
[
0.15783821721836988,
11.667677579352533,
0.44176634201248377
],
[
-0.15783821721836988,
13.644437699352533,
3.480752552012484
],
[
-0.15783821721837,
6.7910487606474685,
5.482401577987516
],
[
-1.014965170844274,
13.257133058137361,
5.737181331187527
],
[
-1.014965170844274,
7.178353401862637,
3.225972798812473
],
[
1.014965170844274,
5.201593281862637,
0.18698658881247332
],
[
1.014965170844274,
11.280372938137361,
2.698195121187527
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.19566498,
0,
0
],
[
0,
-2.71871182,
0.21349951
],
[
0,
0.21349949,
-0.32393558
]
] | -146.845473 | -158.365473 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0291341,
-0.02892825,
0.01909823
],
[
0.0291341,
0.02892825,
-0.01909823
],
[
-0.0291341,
0.02892825,
-0.01909823
],
[
-0.0291341,
-0.02892825,
0.01909823
],
[
0.01639716,
-0.00254124,
0.03230745
],
[
0.01639716,
0.00254124,
-0.03230745
],
[
-0.01639716,
0.00254124,
-0.03230745
],
[
-0.01639716,
-0.00254124,
0.03230745
],
[
-0.02915887,
0.0095407,
0.02368986
],
[
-0.02915887,
-0.0095407,
-0.02368986
],
[
0.02915887,
-0.0095407,
-0.02368986
],
[
0.02915887,
0.0095407,
0.02368986
],
[
0.02765127,
-0.00038205,
-0.01413186
],
[
0.02765127,
0.00038205,
0.01413186
],
[
-0.02765127,
0.00038205,
0.01413186
],
[
-0.02765127,
-0.00038205,
-0.01413186
],
[
-0.00218792,
0.0285365,
-0.00797118
],
[
-0.00218792,
-0.0285365,
0.00797118
],
[
0.00218792,
-0.0285365,
0.00797118
],
[
0.00218792,
0.0285365,
-0.00797118
]
] |
pbe
| true | 15 |
agm005266151-pbe-77
| 77 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.4629611,
7.2519836,
-0.07685623
],
[
-3.4629611,
7.2519836,
-0.07685623
],
[
0,
3.95322081,
6.07794129
]
] |
agm005266151
|
[
[
1.73148055,
3.6259918,
-0.038428115
],
[
-1.73148055,
5.602602205,
3.00054253
],
[
0.821754504959242,
3.768546657447626,
2.6770201741733755
],
[
0.8217545049592418,
12.712030947552377,
0.2082380108266248
],
[
-0.8217545049592418,
14.688641352552375,
3.2472086558266247
],
[
-0.821754504959242,
5.745157062447626,
5.715990819173376
],
[
-2.6157166387535438,
10.450167549600378,
3.9200649425403262
],
[
-2.6157166387535438,
9.98363086539962,
5.043134532459674
],
[
2.6157166387535438,
8.00702046039962,
2.0041638874596743
],
[
2.6157166387535438,
8.47355714460038,
0.881094297540326
],
[
-1.931871512196034,
10.3752109299726,
1.7376078394469836
],
[
-1.9318715121960337,
6.1053666750274,
1.1476503455530167
],
[
1.9318715121960337,
8.0819770800274,
4.186620990553018
],
[
1.931871512196034,
12.351821334972598,
4.776578484446983
],
[
0.157945967437499,
4.813888558928879,
2.443375927121434
],
[
0.15794596743749922,
11.666689046071122,
0.4418822578785665
],
[
-0.15794596743749922,
13.64329945107112,
3.480852902878566
],
[
-0.157945967437499,
6.790498963928878,
5.4823465721214335
],
[
-1.0149744711982294,
13.256144973638058,
5.737178681043564
],
[
-1.014974471198229,
7.177653441361942,
3.2260207939564363
],
[
1.014974471198229,
5.201043036361942,
0.1870501489564364
],
[
1.0149744711982294,
11.279534568638057,
2.698208036043564
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.26139959,
0,
0
],
[
0,
-2.4077451,
0.19381242
],
[
0,
0.19381244,
0.05979169
]
] | -146.845606 | -158.365606 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.02377703,
-0.02295987,
0.0217459
],
[
0.02377703,
0.02295987,
-0.0217459
],
[
-0.02377703,
0.02295987,
-0.0217459
],
[
-0.02377703,
-0.02295987,
0.0217459
],
[
0.01656967,
0.00602039,
0.01097987
],
[
0.01656967,
-0.00602039,
-0.01097987
],
[
-0.01656967,
-0.00602039,
-0.01097987
],
[
-0.01656967,
0.00602039,
0.01097987
],
[
-0.0225945,
0.00310741,
0.01856647
],
[
-0.0225945,
-0.00310741,
-0.01856647
],
[
0.0225945,
-0.00310741,
-0.01856647
],
[
0.0225945,
0.00310741,
0.01856647
],
[
0.02623315,
0.00058252,
-0.01274777
],
[
0.02623315,
-0.00058252,
0.01274777
],
[
-0.02623315,
-0.00058252,
0.01274777
],
[
-0.02623315,
0.00058252,
-0.01274777
],
[
-0.00020314,
0.0242691,
-0.00857303
],
[
-0.00020314,
-0.0242691,
0.00857303
],
[
0.00020314,
-0.0242691,
0.00857303
],
[
0.00020314,
0.0242691,
-0.00857303
]
] |
pbe
| true | 15 |
agm005266151-pbe-78
| 78 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.463001,
7.25012525,
-0.07671815
],
[
-3.463001,
7.25012525,
-0.07671815
],
[
0,
3.95232251,
6.07784789
]
] |
agm005266151
|
[
[
1.7315005,
3.625062625,
-0.038359075
],
[
-1.7315005,
5.60122388,
3.0005648700000003
],
[
0.82210667173718,
3.7673116056724014,
2.67722434209744
],
[
0.8221066717371803,
12.709100149327597,
0.2082633029025598
],
[
-0.8221066717371803,
14.685261404327596,
3.2471872479025596
],
[
-0.82210667173718,
5.7434728606724015,
5.7161482870974405
],
[
-2.6155298891084104,
10.44753731304984,
3.920518645684338
],
[
-2.6155298891084104,
9.98119695195016,
5.042816889315662
],
[
2.6155298891084104,
8.005035696950161,
2.0038929443156626
],
[
2.6155298891084104,
8.47137605804984,
0.8815947006843374
],
[
-1.93218850710205,
10.372694194068865,
1.7380112127309786
],
[
-1.9321885071020501,
6.103717560931136,
1.1474764322690214
],
[
1.9321885071020501,
8.079878815931135,
4.186400377269021
],
[
1.93218850710205,
12.348855449068864,
4.776935157730978
],
[
0.15826929229292996,
4.812688244797131,
2.443257737224782
],
[
0.15826929229293007,
11.66372351020287,
0.4422299077752181
],
[
-0.15826929229293007,
13.63988476520287,
3.4811538527752184
],
[
-0.15826929229292996,
6.788849499797131,
5.482181682224781
],
[
-1.0150024071390797,
13.2531806309655,
5.737170697223405
],
[
-1.0150024071390802,
7.175553634034499,
3.2261648377765946
],
[
1.0150024071390802,
5.199392379034499,
0.1872408927765947
],
[
1.0150024071390797,
11.277019375965502,
2.6982467522234055
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.57887142,
0,
0
],
[
0,
-1.42134776,
0.13207058
],
[
0,
0.13207061,
1.30298272
]
] | -146.84583 | -158.36583 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00828142,
-0.00574682,
0.02982957
],
[
0.00828142,
0.00574682,
-0.02982957
],
[
-0.00828142,
0.00574682,
-0.02982957
],
[
-0.00828142,
-0.00574682,
0.02982957
],
[
0.01704117,
0.03195355,
-0.05436399
],
[
0.01704117,
-0.03195355,
0.05436399
],
[
-0.01704117,
-0.03195355,
0.05436399
],
[
-0.01704117,
0.03195355,
-0.05436399
],
[
-0.00325538,
-0.01631915,
0.00226729
],
[
-0.00325538,
0.01631915,
-0.00226729
],
[
0.00325538,
0.01631915,
-0.00226729
],
[
0.00325538,
-0.01631915,
0.00226729
],
[
0.02005062,
0.0045007,
-0.00794499
],
[
0.02005062,
-0.0045007,
0.00794499
],
[
-0.02005062,
-0.0045007,
0.00794499
],
[
-0.02005062,
0.0045007,
-0.00794499
],
[
0.00401816,
0.01185957,
-0.00920332
],
[
0.00401816,
-0.01185957,
0.00920332
],
[
-0.00401816,
-0.01185957,
0.00920332
],
[
-0.00401816,
0.01185957,
-0.00920332
]
] |
pbe
| true | 15 |
agm005266151-pbe-79
| 79 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.60189442,
6.84311826,
0.05043951
],
[
-3.60189442,
6.84311826,
0.05043951
],
[
0,
3.83563983,
6.20565018
]
] |
agm005266151
|
[
[
1.80094721,
3.42155913,
0.025219755
],
[
-1.80094721,
5.339379044999999,
3.1280448450000002
],
[
0.7887919339125445,
3.6305973528382403,
2.763238438923073
],
[
0.7887919339125449,
11.97345908216176,
0.44046567107692713
],
[
-0.7887919339125449,
13.89127899716176,
3.543290761076927
],
[
-0.7887919339125445,
5.54841726783824,
5.866063528923073
],
[
-2.7614484385891194,
9.965248578210536,
4.147656527460251
],
[
-2.761448438589119,
9.474447686789464,
5.261697762539749
],
[
2.761448438589119,
7.556627771789464,
2.15887267253975
],
[
2.7614484385891194,
8.047428663210535,
1.0448314374602505
],
[
-2.0511494201045455,
9.851194386829278,
1.9840329934044678
],
[
-2.051149420104545,
5.752862048170723,
1.2196711165955323
],
[
2.051149420104545,
7.670681963170722,
4.322496206595532
],
[
2.0511494201045455,
11.769014301829277,
5.086858083404468
],
[
0.04271749530970648,
4.603197521329334,
2.470444451002819
],
[
0.0427174953097067,
11.000858913670665,
0.733259658997181
],
[
-0.0427174953097067,
12.918678828670664,
3.8360847489971808
],
[
-0.04271749530970648,
6.521017436329334,
5.573269541002819
],
[
-1.1013080700893045,
12.504491186893272,
6.164080491480935
],
[
-1.1013080700893043,
6.935205078106727,
3.245273798519065
],
[
1.1013080700893043,
5.017385163106727,
0.1424487085190649
],
[
1.1013080700893045,
10.586671271893273,
3.0612554014809352
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.70241146,
0,
0
],
[
0,
9.22607258,
-3.67020685
],
[
0,
-3.67020685,
-4.68597625
]
] | -146.701926 | -158.221926 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0439943,
-0.00734892,
-0.30328896
],
[
0.0439943,
0.00734892,
0.30328896
],
[
-0.0439943,
0.00734892,
0.30328896
],
[
-0.0439943,
-0.00734892,
-0.30328896
],
[
0.05601164,
-0.27692965,
0.33095148
],
[
0.05601164,
0.27692965,
-0.33095148
],
[
-0.05601164,
0.27692965,
-0.33095148
],
[
-0.05601164,
-0.27692965,
0.33095148
],
[
0.00335961,
-0.01222707,
-0.12156989
],
[
0.00335961,
0.01222707,
0.12156989
],
[
-0.00335961,
0.01222707,
0.12156989
],
[
-0.00335961,
-0.01222707,
-0.12156989
],
[
-0.04191026,
0.13484492,
-0.00744632
],
[
-0.04191026,
-0.13484492,
0.00744632
],
[
0.04191026,
-0.13484492,
0.00744632
],
[
0.04191026,
0.13484492,
-0.00744632
],
[
-0.04690843,
0.11292221,
-0.09957078
],
[
-0.04690843,
-0.11292221,
0.09957078
],
[
0.04690843,
-0.11292221,
0.09957078
],
[
0.04690843,
0.11292221,
-0.09957078
]
] |
pbe
| true | 15 |
agm005266151-pbe-8
| 8 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46301431,
7.24950581,
-0.07667213
],
[
-3.46301431,
7.24950581,
-0.07667213
],
[
0,
3.95202308,
6.07781676
]
] |
agm005266151
|
[
[
1.731507155,
3.624752905,
-0.038336065
],
[
-1.731507155,
5.600764444999999,
3.000572315
],
[
0.8222240070754465,
3.76689990486717,
2.6772924135189524
],
[
0.8222240070754463,
12.70812325513283,
0.2082717064810479
],
[
-0.8222240070754463,
14.68413479513283,
3.247180086481048
],
[
-0.8222240070754465,
5.74291144486717,
5.716200793518952
],
[
-2.6154676341252543,
10.446660602128482,
3.9206699313685003
],
[
-2.6154676341252543,
9.980385637871517,
5.0427109486315
],
[
2.6154676341252543,
8.004374097871517,
2.0038025686314995
],
[
2.6154676341252543,
8.470649062128482,
0.8817615513685003
],
[
-1.9322941791598103,
10.371855250535452,
1.7381456815780973
],
[
-1.9322941791598103,
6.103167909464548,
1.1474184384219028
],
[
1.9322941791598103,
8.079179449464547,
4.186326818421904
],
[
1.9322941791598103,
12.347866790535452,
4.777054061578097
],
[
0.15837708089182279,
4.8122881352303315,
2.443218361137814
],
[
0.15837708089182323,
11.662735024769667,
0.4423457588621856
],
[
-0.15837708089182323,
13.638746564769667,
3.4812541388621856
],
[
-0.15837708089182279,
6.788299675230331,
5.482126741137814
],
[
-1.0150117105901586,
13.252192484475216,
5.737168054862497
],
[
-1.0150117105901582,
7.174853755524783,
3.2262128251375026
],
[
1.0150117105901582,
5.198842215524783,
0.18730444513750258
],
[
1.0150117105901586,
11.276180944475216,
2.6982596748624976
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.64350977,
0,
0
],
[
0,
-1.12853311,
0.11409648
],
[
0,
0.11409644,
1.68745216
]
] | -146.845845 | -158.365845 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00293365,
0.00010272,
0.03249275
],
[
0.00293365,
-0.00010272,
-0.03249275
],
[
-0.00293365,
-0.00010272,
-0.03249275
],
[
-0.00293365,
0.00010272,
0.03249275
],
[
0.01718783,
0.04058417,
-0.07577053
],
[
0.01718783,
-0.04058417,
0.07577053
],
[
-0.01718783,
-0.04058417,
0.07577053
],
[
-0.01718783,
0.04058417,
-0.07577053
],
[
0.00322831,
-0.02306582,
-0.00302326
],
[
0.00322831,
0.02306582,
0.00302326
],
[
-0.00322831,
0.02306582,
0.00302326
],
[
-0.00322831,
-0.02306582,
-0.00302326
],
[
0.01827974,
0.0058401,
-0.0065474
],
[
0.01827974,
-0.0058401,
0.0065474
],
[
-0.01827974,
-0.0058401,
0.0065474
],
[
-0.01827974,
0.0058401,
-0.0065474
],
[
0.00564415,
0.0076295,
-0.00950146
],
[
0.00564415,
-0.0076295,
0.00950146
],
[
-0.00564415,
-0.0076295,
0.00950146
],
[
-0.00564415,
0.0076295,
-0.00950146
]
] |
pbe
| true | 15 |
agm005266151-pbe-80
| 80 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.4630747,
7.24881669,
-0.07661895
],
[
-3.4630747,
7.24881669,
-0.07661895
],
[
0,
3.95169425,
6.07802904
]
] |
agm005266151
|
[
[
1.73153735,
3.624408345,
-0.038309475
],
[
-1.73153735,
5.6002554700000005,
3.0007050449999997
],
[
0.822339398001951,
3.7664754753037943,
2.6775408396206637
],
[
0.8223393980019509,
12.707005029696205,
0.20823578037933568
],
[
-0.8223393980019509,
14.682852154696205,
3.2472503003793354
],
[
-0.822339398001951,
5.742322600303795,
5.716555359620664
],
[
-2.615410252285913,
10.445794180122027,
3.9207741259554396
],
[
-2.615410252285913,
9.979380574877972,
5.043031534044559
],
[
2.615410252285913,
8.003533449877972,
2.00401701404456
],
[
2.615410252285913,
8.469947055122027,
0.8817596059554398
],
[
-1.932400149966363,
10.3708540251464,
1.7383394769765477
],
[
-1.9324001499663628,
6.102626479853599,
1.1474371430234522
],
[
1.9324001499663628,
8.078473604853599,
4.186451663023453
],
[
1.932400149966363,
12.3467011501464,
4.777353996976547
],
[
0.15851421005919597,
4.811861003607805,
2.4432731059980473
],
[
0.15851421005919564,
11.661619501392195,
0.44250351400195254
],
[
-0.15851421005919564,
13.637466626392197,
3.4815180340019527
],
[
-0.15851421005919597,
6.787708128607806,
5.482287625998047
],
[
-1.015019471913419,
13.251085187890677,
5.737390227888343
],
[
-1.015019471913419,
7.174089567109323,
3.226415432111656
],
[
1.015019471913419,
5.198242442109323,
0.18740091211165588
],
[
1.015019471913419,
11.275238062890676,
2.698375707888344
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.70400345,
0,
0
],
[
0,
-0.8684114,
0.19077755
],
[
0,
0.19077757,
1.62134466
]
] | -146.84595 | -158.36595 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00121173,
0.00520994,
0.02509049
],
[
0.00121173,
-0.00520994,
-0.02509049
],
[
-0.00121173,
-0.00520994,
-0.02509049
],
[
-0.00121173,
0.00520994,
0.02509049
],
[
0.01746335,
0.02759142,
-0.04631116
],
[
0.01746335,
-0.02759142,
0.04631116
],
[
-0.01746335,
-0.02759142,
0.04631116
],
[
-0.01746335,
0.02759142,
-0.04631116
],
[
0.00714351,
-0.02655599,
-0.005702
],
[
0.00714351,
0.02655599,
0.005702
],
[
-0.00714351,
0.02655599,
0.005702
],
[
-0.00714351,
-0.02655599,
-0.005702
],
[
0.0147476,
0.0075558,
-0.00443179
],
[
0.0147476,
-0.0075558,
0.00443179
],
[
-0.0147476,
-0.0075558,
0.00443179
],
[
-0.0147476,
0.0075558,
-0.00443179
],
[
0.00658726,
0.00341197,
-0.00931548
],
[
0.00658726,
-0.00341197,
0.00931548
],
[
-0.00658726,
-0.00341197,
0.00931548
],
[
-0.00658726,
0.00341197,
-0.00931548
]
] |
pbe
| true | 15 |
agm005266151-pbe-81
| 81 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46320517,
7.24732788,
-0.07650405
],
[
-3.46320517,
7.24732788,
-0.07650405
],
[
0,
3.95098381,
6.07848768
]
] |
agm005266151
|
[
[
1.731602585,
3.62366394,
-0.038252025
],
[
-1.731602585,
5.599155845,
3.0009918150000003
],
[
0.8225886651426011,
3.7655584122797428,
2.678077582163336
],
[
0.8225886651426011,
12.704589252720256,
0.20815815783666422
],
[
-0.8225886651426011,
14.680081157720256,
3.2474019978366644
],
[
-0.8225886651426011,
5.7410503172797425,
5.717321422163336
],
[
-2.6152862066593983,
10.443922253447573,
3.920999339994406
],
[
-2.6152862066593983,
9.977209221552426,
5.043724080005594
],
[
2.6152862066593983,
8.001717316552426,
2.0044802400055937
],
[
2.6152862066593983,
8.468430348447573,
0.8817554999944063
],
[
-1.932629039051681,
10.36869095266073,
1.738758329497955
],
[
-1.9326290390516812,
6.10145671233927,
1.1474774105020453
],
[
1.9326290390516812,
8.07694861733927,
4.186721250502045
],
[
1.932629039051681,
12.34418285766073,
4.778002169497955
],
[
0.15881046787810493,
4.810938131003557,
2.443391476464215
],
[
0.1588104678781055,
11.659209533996444,
0.4428442635357852
],
[
-0.1588104678781055,
13.634701438996444,
3.4820881035357854
],
[
-0.15881046787810493,
6.786430036003557,
5.482635316464215
],
[
-1.0150362405074167,
13.248692893295432,
5.737870240101798
],
[
-1.015036240507417,
7.172438581704569,
3.2268531798982023
],
[
1.015036240507417,
5.1969466767045684,
0.18760933989820172
],
[
1.0150362405074167,
11.273200988295432,
2.6986264001017983
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.81507853,
0,
0
],
[
0,
-0.35513553,
0.36400498
],
[
0,
0.36400501,
1.46113076
]
] | -146.846069 | -158.366069 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00265448,
0.01689158,
0.00819375
],
[
-0.00265448,
-0.01689158,
-0.00819375
],
[
0.00265448,
-0.01689158,
-0.00819375
],
[
0.00265448,
0.01689158,
0.00819375
],
[
0.01845184,
-0.00020102,
0.01697628
],
[
0.01845184,
0.00020102,
-0.01697628
],
[
-0.01845184,
0.00020102,
-0.01697628
],
[
-0.01845184,
-0.00020102,
0.01697628
],
[
0.01476363,
-0.03493047,
-0.01024734
],
[
0.01476363,
0.03493047,
0.01024734
],
[
-0.01476363,
0.03493047,
0.01024734
],
[
-0.01476363,
-0.03493047,
-0.01024734
],
[
0.00958889,
0.01173711,
-0.00105534
],
[
0.00958889,
-0.01173711,
0.00105534
],
[
-0.00958889,
-0.01173711,
0.00105534
],
[
-0.00958889,
0.01173711,
-0.00105534
],
[
0.00963883,
-0.00541097,
-0.00996791
],
[
0.00963883,
0.00541097,
0.00996791
],
[
-0.00963883,
0.00541097,
0.00996791
],
[
-0.00963883,
-0.00541097,
-0.00996791
]
] |
pbe
| true | 15 |
agm005266151-pbe-82
| 82 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46324529,
7.24687,
-0.07646871
],
[
-3.46324529,
7.24687,
-0.07646871
],
[
0,
3.95076532,
6.07862873
]
] |
agm005266151
|
[
[
1.731622645,
3.623435,
-0.038234355
],
[
-1.731622645,
5.59881766,
3.00108001
],
[
0.8226653122334046,
3.7652764571254087,
2.678242624355717
],
[
0.8226653122334047,
12.703846202874592,
0.20813432064428303
],
[
-0.8226653122334047,
14.679228862874593,
3.247448685644283
],
[
-0.8226653122334046,
5.740659117125409,
5.7175569893557165
],
[
-2.6152480700928904,
10.443346607670552,
3.921068608842924
],
[
-2.6152480700928904,
9.976541372329446,
5.043937066157076
],
[
2.6152480700928904,
8.001158712329447,
2.0046227011570767
],
[
2.6152480700928904,
8.467963947670553,
0.8817542438429236
],
[
-1.932699428451364,
10.368025661484166,
1.7388871249749704
],
[
-1.9326994284513639,
6.1010969985158345,
1.1474898200250299
],
[
1.9326994284513639,
8.076479658515833,
4.18680418502503
],
[
1.932699428451364,
12.343408321484166,
4.77820148997497
],
[
0.15890159010446125,
4.810654257451144,
2.4434278893202737
],
[
0.15890159010446103,
11.658468402548857,
0.44294905567972653
],
[
-0.15890159010446103,
13.633851062548857,
3.4822634206797267
],
[
-0.15890159010446125,
6.786036917451144,
5.482742254320273
],
[
-1.0150413845427018,
13.247957167918191,
5.738017877781741
],
[
-1.0150413845427015,
7.1719308120818095,
3.2269877972182597
],
[
1.0150413845427015,
5.19654815208181,
0.18767343221825972
],
[
1.0150413845427018,
11.27257450791819,
2.6987035127817403
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.84206241,
0,
0
],
[
0,
-0.19589913,
0.41823319
],
[
0,
0.41823321,
1.40962728
]
] | -146.846078 | -158.366078 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00400886,
0.02045883,
0.00303172
],
[
-0.00400886,
-0.02045883,
-0.00303172
],
[
0.00400886,
-0.02045883,
-0.00303172
],
[
0.00400886,
0.02045883,
0.00303172
],
[
0.01857861,
-0.0087871,
0.03662629
],
[
0.01857861,
0.0087871,
-0.03662629
],
[
-0.01857861,
0.0087871,
-0.03662629
],
[
-0.01857861,
-0.0087871,
0.03662629
],
[
0.01723142,
-0.03746699,
-0.01200511
],
[
0.01723142,
0.03746699,
0.01200511
],
[
-0.01723142,
0.03746699,
0.01200511
],
[
-0.01723142,
-0.03746699,
-0.01200511
],
[
0.00760461,
0.01298839,
0.00006641
],
[
0.00760461,
-0.01298839,
-0.00006641
],
[
-0.00760461,
-0.01298839,
-0.00006641
],
[
-0.00760461,
0.01298839,
0.00006641
],
[
0.010425,
-0.0080181,
-0.01001462
],
[
0.010425,
0.0080181,
0.01001462
],
[
-0.010425,
0.0080181,
0.01001462
],
[
-0.010425,
-0.0080181,
-0.01001462
]
] |
pbe
| true | 15 |
agm005266151-pbe-83
| 83 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46339429,
7.24627598,
-0.07632518
],
[
-3.46339429,
7.24627598,
-0.07632518
],
[
0,
3.95056739,
6.07915144
]
] |
agm005266151
|
[
[
1.731697145,
3.62313799,
-0.03816259
],
[
-1.731697145,
5.598421685,
3.00141313
],
[
0.8227644670415435,
3.765036470686439,
2.6786366774058705
],
[
0.8227644670415439,
12.702799184313562,
0.20828868259412983
],
[
-0.8227644670415439,
14.678082879313562,
3.24786440259413
],
[
-0.8227644670415435,
5.740320165686439,
5.718212397405871
],
[
-2.615205184011338,
10.442614005491851,
3.921640734092102
],
[
-2.615205184011338,
9.975789039508149,
5.044436065907899
],
[
2.615205184011338,
8.000505344508149,
2.0048603459078986
],
[
2.615205184011338,
8.46733031049185,
0.8820650140921015
],
[
-1.932770873151444,
10.367041194605523,
1.7392280248173362
],
[
-1.9327708731514432,
6.100794460394478,
1.1476973351826638
],
[
1.9327708731514432,
8.076078155394478,
4.187273055182665
],
[
1.932770873151444,
12.342324889605521,
4.778803744817336
],
[
0.15904478039737846,
4.810371895819155,
2.443660997483459
],
[
0.1590447803973789,
11.657463759180846,
0.44326436251654144
],
[
-0.1590447803973789,
13.632747454180844,
3.482840082516541
],
[
-0.15904478039737846,
6.785655590819156,
5.483236717483459
],
[
-1.0150356668994662,
13.247045115197018,
5.73862692613283
],
[
-1.015035666899466,
7.1713579298029835,
3.2274498738671697
],
[
1.015035666899466,
5.196074234802984,
0.18787415386717005
],
[
1.0150356668994662,
11.271761420197016,
2.6990512061328302
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.77734588,
0,
0
],
[
0,
-0.12983583,
0.3404594
],
[
0,
0.34045933,
1.22869867
]
] | -146.846167 | -158.366167 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00068764,
0.01677195,
-0.0043133
],
[
0.00068764,
-0.01677195,
0.0043133
],
[
-0.00068764,
-0.01677195,
0.0043133
],
[
-0.00068764,
0.01677195,
-0.0043133
],
[
0.01898094,
-0.00692016,
0.03038991
],
[
0.01898094,
0.00692016,
-0.03038991
],
[
-0.01898094,
0.00692016,
-0.03038991
],
[
-0.01898094,
-0.00692016,
0.03038991
],
[
0.01332444,
-0.03391744,
-0.00714402
],
[
0.01332444,
0.03391744,
0.00714402
],
[
-0.01332444,
0.03391744,
0.00714402
],
[
-0.01332444,
-0.03391744,
-0.00714402
],
[
0.00632079,
0.01366536,
0.00117807
],
[
0.00632079,
-0.01366536,
-0.00117807
],
[
-0.00632079,
-0.01366536,
-0.00117807
],
[
-0.00632079,
0.01366536,
0.00117807
],
[
0.01053539,
-0.00960228,
-0.01000307
],
[
0.01053539,
0.00960228,
0.01000307
],
[
-0.01053539,
0.00960228,
0.01000307
],
[
-0.01053539,
-0.00960228,
-0.01000307
]
] |
pbe
| true | 15 |
agm005266151-pbe-84
| 84 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46384129,
7.24449393,
-0.07589458
],
[
-3.46384129,
7.24449393,
-0.07589458
],
[
0,
3.9499736,
6.08071957
]
] |
agm005266151
|
[
[
1.731920645,
3.622246965,
-0.03794729
],
[
-1.731920645,
5.597233765,
3.002412495
],
[
0.8230619297446272,
3.7643166042376768,
2.6798189481087835
],
[
0.8230619297446271,
12.699658055762322,
0.20875167689121643
],
[
-0.8230619297446271,
14.674644855762322,
3.249111461891217
],
[
-0.8230619297446272,
5.739303404237677,
5.720178733108783
],
[
-2.6150765840927725,
10.440416372340092,
3.923357253149972
],
[
-2.615076584092773,
9.973531887659908,
5.045932941850028
],
[
2.615076584092773,
7.998545087659909,
2.0055731568500286
],
[
2.6150765840927725,
8.465429572340092,
0.8829974681499719
],
[
-1.9329852704850687,
10.36408794993806,
1.7402508794839724
],
[
-1.932985270485069,
6.099886710061938,
1.148319745516028
],
[
1.932985270485069,
8.074873510061938,
4.188679530516028
],
[
1.9329852704850687,
12.33907474993806,
4.780610664483972
],
[
0.15947438703127748,
4.809524672699468,
2.4443603043906497
],
[
0.15947438703127714,
11.654449987300532,
0.4442103206093503
],
[
-0.15947438703127714,
13.629436787300532,
3.4845701056093508
],
[
-0.15947438703127748,
6.784511472699468,
5.484720089390651
],
[
-1.015018419196054,
13.244308529554282,
5.740453908849831
],
[
-1.0150184191960538,
7.169639730445719,
3.2288362861501687
],
[
1.0150184191960538,
5.194652930445719,
0.18847650115016892
],
[
1.015018419196054,
11.269321729554282,
2.7000941238498313
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.51328453,
0,
0
],
[
0,
0.02103029,
0.11923294
],
[
0,
0.11923289,
0.64269617
]
] | -146.846353 | -158.366353 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01447478,
0.005541,
-0.02644374
],
[
0.01447478,
-0.005541,
0.02644374
],
[
-0.01447478,
-0.005541,
0.02644374
],
[
-0.01447478,
0.005541,
-0.02644374
],
[
0.01967593,
-0.00132434,
0.01111758
],
[
0.01967593,
0.00132434,
-0.01111758
],
[
-0.01967593,
0.00132434,
-0.01111758
],
[
-0.01967593,
-0.00132434,
0.01111758
],
[
0.00143104,
-0.02283928,
0.00891072
],
[
0.00143104,
0.02283928,
-0.00891072
],
[
-0.00143104,
0.02283928,
-0.00891072
],
[
-0.00143104,
-0.02283928,
0.00891072
],
[
0.00259793,
0.01367167,
0.00435551
],
[
0.00259793,
-0.01367167,
-0.00435551
],
[
-0.00259793,
-0.01367167,
-0.00435551
],
[
-0.00259793,
0.01367167,
0.00435551
],
[
0.0113054,
-0.01620024,
-0.0096787
],
[
0.0113054,
0.01620024,
0.0096787
],
[
-0.0113054,
0.01620024,
0.0096787
],
[
-0.0113054,
-0.01620024,
-0.0096787
]
] |
pbe
| true | 15 |
agm005266151-pbe-85
| 85 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46473529,
7.24092981,
-0.07503338
],
[
-3.46473529,
7.24092981,
-0.07503338
],
[
0,
3.94878602,
6.08385582
]
] |
agm005266151
|
[
[
1.732367645,
3.620464905,
-0.03751669
],
[
-1.732367645,
5.594857915,
3.00441122
],
[
0.8236568646614233,
3.7628769319711806,
2.6821837331578515
],
[
0.8236568646614231,
12.69337569802882,
0.20967741684214863
],
[
-0.8236568646614231,
14.66776870802882,
3.251605326842149
],
[
-0.8236568646614233,
5.737269941971181,
5.724111643157851
],
[
-2.614819092633608,
10.43602086747014,
3.926790431712655
],
[
-2.614819092633608,
9.96901778252986,
5.048926538287345
],
[
2.614819092633608,
7.9946247725298605,
2.006998628287345
],
[
2.614819092633608,
8.46162785747014,
0.8848625217126553
],
[
-1.9334140033631264,
10.358182087140378,
1.7422963393675621
],
[
-1.9334140033631266,
6.098070542859623,
1.149564810632438
],
[
1.9334140033631266,
8.072463552859624,
4.191492720632438
],
[
1.9334140033631264,
12.332575097140378,
4.784224249367561
],
[
0.16033384774856974,
4.807829901852512,
2.445758811694277
],
[
0.16033384774856962,
11.648422728147487,
0.4461023383057232
],
[
-0.16033384774856962,
13.622815738147487,
3.4880302483057233
],
[
-0.16033384774856974,
6.782222911852513,
5.487686721694278
],
[
-1.0149838436469831,
13.238835266536487,
5.744107667364242
],
[
-1.014983843646983,
7.166203383463515,
3.2316093026357584
],
[
1.014983843646983,
5.191810373463515,
0.18968139263575817
],
[
1.0149838436469831,
11.264442256536485,
2.7021797573642417
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-0.00210131,
0,
0
],
[
0,
0.33916701,
-0.32624145
],
[
0,
-0.3262415,
-0.53085127
]
] | -146.846382 | -158.366382 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.04211633,
-0.0168961,
-0.07027613
],
[
0.04211633,
0.0168961,
0.07027613
],
[
-0.04211633,
0.0168961,
0.07027613
],
[
-0.04211633,
-0.0168961,
-0.07027613
],
[
0.02158367,
0.01002186,
-0.02716447
],
[
0.02158367,
-0.01002186,
0.02716447
],
[
-0.02158367,
-0.01002186,
0.02716447
],
[
-0.02158367,
0.01002186,
-0.02716447
],
[
-0.02177614,
-0.00102253,
0.04038425
],
[
-0.02177614,
0.00102253,
-0.04038425
],
[
0.02177614,
0.00102253,
-0.04038425
],
[
0.02177614,
-0.00102253,
0.04038425
],
[
-0.00452233,
0.01419277,
0.01074024
],
[
-0.00452233,
-0.01419277,
-0.01074024
],
[
0.00452233,
-0.01419277,
-0.01074024
],
[
0.00452233,
0.01419277,
0.01074024
],
[
0.01320837,
-0.02919589,
-0.00925898
],
[
0.01320837,
0.02919589,
0.00925898
],
[
-0.01320837,
0.02919589,
0.00925898
],
[
-0.01320837,
-0.02919589,
-0.00925898
]
] |
pbe
| true | 15 |
agm005266151-pbe-86
| 86 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46433367,
7.24253094,
-0.07542026
],
[
-3.46433367,
7.24253094,
-0.07542026
],
[
0,
3.94931953,
6.0824469
]
] |
agm005266151
|
[
[
1.732166835,
3.62126547,
-0.03771013
],
[
-1.732166835,
5.595925235,
3.00351332
],
[
0.8233896275743173,
3.7635236700306085,
2.6811214236467165
],
[
0.8233896275743176,
12.696197974969392,
0.20926150635328397
],
[
-0.8233896275743176,
14.670857739969392,
3.2504849563532834
],
[
-0.8233896275743173,
5.738183435030608,
5.7223448736467155
],
[
-2.6149347259580766,
10.437995529310259,
3.9252481606052214
],
[
-2.6149347259580766,
9.971045645689742,
5.047581669394778
],
[
2.6149347259580766,
7.996385880689742,
2.006358219394778
],
[
2.6149347259580766,
8.463335764310258,
0.884024710605222
],
[
-1.933221414208642,
10.360835329587708,
1.7413773942259652
],
[
-1.9332214142086417,
6.098886315412292,
1.1490055357740347
],
[
1.9332214142086417,
8.073546080412292,
4.190228985774034
],
[
1.933221414208642,
12.335495094587708,
4.782600844225965
],
[
0.15994780053718627,
4.808591166069695,
2.4451305265127288
],
[
0.15994780053718616,
11.651130478930307,
0.445252403487271
],
[
-0.15994780053718616,
13.625790243930307,
3.4864758534872706
],
[
-0.15994780053718627,
6.783250931069695,
5.48635397651273
],
[
-1.0149993592551014,
13.241294007101093,
5.74246624362428
],
[
-1.0149993592551014,
7.167747167898906,
3.23036358637572
],
[
1.0149993592551014,
5.193087402898906,
0.18914013637572
],
[
1.0149993592551014,
11.266634242101095,
2.7012427936242798
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.23932465,
0,
0
],
[
0,
0.19740534,
-0.12171426
],
[
0,
-0.12171427,
0.00840496
]
] | -146.846426 | -158.366426 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.02953406,
-0.00657311,
-0.05079882
],
[
0.02953406,
0.00657311,
0.05079882
],
[
-0.02953406,
0.00657311,
0.05079882
],
[
-0.02953406,
-0.00657311,
-0.05079882
],
[
0.02076029,
0.00495811,
-0.00998404
],
[
0.02076029,
-0.00495811,
0.00998404
],
[
-0.02076029,
-0.00495811,
0.00998404
],
[
-0.02076029,
0.00495811,
-0.00998404
],
[
-0.01131162,
-0.01091361,
0.02599732
],
[
-0.01131162,
0.01091361,
-0.02599732
],
[
0.01131162,
0.01091361,
-0.02599732
],
[
0.01131162,
-0.01091361,
0.02599732
],
[
-0.00106048,
0.01407237,
0.00790188
],
[
-0.00106048,
-0.01407237,
-0.00790188
],
[
0.00106048,
-0.01407237,
-0.00790188
],
[
0.00106048,
0.01407237,
0.00790188
],
[
0.01245798,
-0.02286761,
-0.00964069
],
[
0.01245798,
0.02286761,
0.00964069
],
[
-0.01245798,
0.02286761,
0.00964069
],
[
-0.01245798,
-0.02286761,
-0.00964069
]
] |
pbe
| true | 15 |
agm005266151-pbe-87
| 87 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46459945,
7.24171406,
-0.07525001
],
[
-3.46459945,
7.24171406,
-0.07525001
],
[
0,
3.94902501,
6.08320923
]
] |
agm005266151
|
[
[
1.732299725,
3.62085703,
-0.037625005
],
[
-1.732299725,
5.595369535,
3.0039796099999996
],
[
0.8237210957335036,
3.763146932424699,
2.6813933505405756
],
[
0.8237210957335037,
12.6947936925753,
0.20971124445942435
],
[
-0.8237210957335037,
14.669306197575303,
3.2513158594594245
],
[
-0.8237210957335036,
5.737659437424699,
5.722997965540575
],
[
-2.614780947095421,
10.437007305911683,
3.925984949148051
],
[
-2.6147809470954213,
9.969958329088316,
5.048328875851948
],
[
2.6147809470954213,
7.995445824088316,
2.006724260851948
],
[
2.614780947095421,
8.462494800911683,
0.8843803341480517
],
[
-1.9334183025867255,
10.359389665563315,
1.7419772594087783
],
[
-1.9334183025867255,
6.098550959436685,
1.1491273355912215
],
[
1.9334183025867255,
8.073063464436686,
4.190731950591221
],
[
1.9334183025867255,
12.333902170563315,
4.783581874408778
],
[
0.16015835058910044,
4.808283562490631,
2.445497660731447
],
[
0.16015835058910044,
11.64965706250937,
0.44560693426855275
],
[
-0.16015835058910044,
13.62416956750937,
3.4872115492685523
],
[
-0.16015835058910044,
6.782796067490631,
5.487102275731447
],
[
-1.0149302606193333,
13.23989094974316,
5.743243678170153
],
[
-1.0149302606193333,
7.167074685256838,
3.231070146829847
],
[
1.0149302606193333,
5.192562180256838,
0.18946553182984727
],
[
1.0149302606193333,
11.26537844474316,
2.7016390631701523
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
0.09949451,
0,
0
],
[
0,
0.06735193,
0.00958401
],
[
0,
0.00958395,
-0.29320251
]
] | -146.846557 | -158.366557 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.02427957,
-0.00477319,
-0.04196684
],
[
0.02427957,
0.00477319,
0.04196684
],
[
-0.02427957,
0.00477319,
0.04196684
],
[
-0.02427957,
-0.00477319,
-0.04196684
],
[
0.02093306,
0.0048128,
-0.01079848
],
[
0.02093306,
-0.0048128,
0.01079848
],
[
-0.02093306,
-0.0048128,
0.01079848
],
[
-0.02093306,
0.0048128,
-0.01079848
],
[
-0.00902819,
-0.009977,
0.01916574
],
[
-0.00902819,
0.009977,
-0.01916574
],
[
0.00902819,
0.009977,
-0.01916574
],
[
0.00902819,
-0.009977,
0.01916574
],
[
0.00050051,
0.01007806,
0.00788427
],
[
0.00050051,
-0.01007806,
-0.00788427
],
[
-0.00050051,
-0.01007806,
-0.00788427
],
[
-0.00050051,
0.01007806,
0.00788427
],
[
0.01145038,
-0.02266294,
-0.00937032
],
[
0.01145038,
0.02266294,
0.00937032
],
[
-0.01145038,
0.02266294,
0.00937032
],
[
-0.01145038,
-0.02266294,
-0.00937032
]
] |
pbe
| true | 15 |
agm005266151-pbe-88
| 88 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46539677,
7.23926342,
-0.07473924
],
[
-3.46539677,
7.23926342,
-0.07473924
],
[
0,
3.94814145,
6.08549623
]
] |
agm005266151
|
[
[
1.732698385,
3.61963171,
-0.03736962
],
[
-1.732698385,
5.593702435,
3.005378495
],
[
0.8247157424353816,
3.762016711966004,
2.682208986016938
],
[
0.8247157424353815,
12.690580853033998,
0.2110606489830625
],
[
-0.8247157424353815,
14.664651578033997,
3.253808763983063
],
[
-0.8247157424353816,
5.736087436966004,
5.724957101016938
],
[
-2.6143193038336485,
10.434042930985619,
3.9281954927386273
],
[
-2.6143193038336485,
9.96669608401438,
5.050570372261373
],
[
2.6143193038336485,
7.992625359014381,
2.0078222572613726
],
[
2.6143193038336485,
8.45997220598562,
0.8854473777386274
],
[
-1.9340091398898414,
10.355053036385337,
1.7437768074958255
],
[
-1.9340091398898411,
6.097544528614665,
1.1494928275041747
],
[
1.9340091398898411,
8.071615253614665,
4.192240942504175
],
[
1.9340091398898414,
12.329123761385336,
4.7865249224958255
],
[
0.1607901130360051,
4.807360288480746,
2.4465989827891295
],
[
0.16079011303600543,
11.645237276519254,
0.44667065221087054
],
[
-0.16079011303600543,
13.619308001519254,
3.489418767210871
],
[
-0.1607901130360051,
6.781431013480747,
5.489347097789129
],
[
-1.0147229275249663,
13.235681989853344,
5.745575951361956
],
[
-1.014722927524966,
7.165057025146657,
3.2331899136380446
],
[
1.014722927524966,
5.190986300146657,
0.19044179863804483
],
[
1.0147229275249663,
11.261611264853343,
2.7028278363619553
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-0.29562966,
0,
0
],
[
0,
-0.34299264,
0.40234944
],
[
0,
0.40234946,
-1.13524197
]
] | -146.846821 | -158.366821 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00838445,
0.00114606,
-0.01581776
],
[
0.00838445,
-0.00114606,
0.01581776
],
[
-0.00838445,
-0.00114606,
0.01581776
],
[
-0.00838445,
0.00114606,
-0.01581776
],
[
0.02102221,
0.00417663,
-0.01364105
],
[
0.02102221,
-0.00417663,
0.01364105
],
[
-0.02102221,
-0.00417663,
0.01364105
],
[
-0.02102221,
0.00417663,
-0.01364105
],
[
-0.00228106,
-0.0068211,
-0.0002879
],
[
-0.00228106,
0.0068211,
0.0002879
],
[
0.00228106,
0.0068211,
0.0002879
],
[
0.00228106,
-0.0068211,
-0.0002879
],
[
0.00576711,
-0.00207262,
0.00750335
],
[
0.00576711,
0.00207262,
-0.00750335
],
[
-0.00576711,
0.00207262,
-0.00750335
],
[
-0.00576711,
-0.00207262,
0.00750335
],
[
0.00826364,
-0.02220569,
-0.00826579
],
[
0.00826364,
0.02220569,
0.00826579
],
[
-0.00826364,
0.02220569,
0.00826579
],
[
-0.00826364,
-0.02220569,
-0.00826579
]
] |
pbe
| true | 15 |
agm005266151-pbe-89
| 89 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.61076384,
6.85855732,
0.04817462
],
[
-3.61076384,
6.85855732,
0.04817462
],
[
0,
3.84235101,
6.19054615
]
] |
agm005266151
|
[
[
1.80538192,
3.42927866,
0.02408731
],
[
-1.80538192,
5.350454165,
3.1193603850000002
],
[
0.7941763854553727,
3.6349595869341655,
2.7498545942016537
],
[
0.7941763854553727,
12.003330558065834,
0.44176772079834625
],
[
-0.7941763854553727,
13.924506063065833,
3.537040795798346
],
[
-0.7941763854553727,
5.556135091934165,
5.845127669201655
],
[
-2.767994950230336,
9.982153378534942,
4.134534251211561
],
[
-2.767994950230336,
9.498487776465057,
5.247634213788439
],
[
2.767994950230336,
7.577312271465057,
2.152361138788439
],
[
2.767994950230336,
8.060977873534942,
1.0392611762115613
],
[
-2.0571218112824736,
9.870076837344111,
1.9739796165886245
],
[
-2.057121811282474,
5.768213307655889,
1.2176426984113757
],
[
2.057121811282474,
7.6893888126558885,
4.312915773411376
],
[
2.0571218112824736,
11.791252342344112,
5.069252691588624
],
[
0.046533249588700865,
4.615278317522438,
2.466133383088718
],
[
0.04653324958870053,
11.023011827477562,
0.7254889319112817
],
[
-0.04653324958870053,
12.944187332477561,
3.820762006911282
],
[
-0.046533249588700865,
6.536453822522438,
5.561406458088719
],
[
-1.1077196632517377,
12.541177533861466,
6.141943788526697
],
[
-1.1077196632517379,
6.939463621138534,
3.240224676473304
],
[
1.1077196632517379,
5.018288116138534,
0.14495160147330421
],
[
1.1077196632517377,
10.620002028861467,
3.0466707135266957
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-1.71578758,
0,
0
],
[
0,
9.27686199,
-2.05757015
],
[
0,
-2.05757017,
2.66253046
]
] | -146.717874 | -158.237874 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.22012906,
0.21166498,
-0.03829234
],
[
-0.22012906,
-0.21166498,
0.03829234
],
[
0.22012906,
-0.21166498,
0.03829234
],
[
0.22012906,
0.21166498,
-0.03829234
],
[
0.04163148,
-0.08651611,
-0.06393723
],
[
0.04163148,
0.08651611,
0.06393723
],
[
-0.04163148,
0.08651611,
0.06393723
],
[
-0.04163148,
-0.08651611,
-0.06393723
],
[
0.07858601,
-0.04306887,
-0.25605979
],
[
0.07858601,
0.04306887,
0.25605979
],
[
-0.07858601,
0.04306887,
0.25605979
],
[
-0.07858601,
-0.04306887,
-0.25605979
],
[
0.13696667,
-0.08418512,
-0.01697362
],
[
0.13696667,
0.08418512,
0.01697362
],
[
-0.13696667,
0.08418512,
0.01697362
],
[
-0.13696667,
-0.08418512,
-0.01697362
],
[
0.00934706,
-0.02391761,
-0.11328325
],
[
0.00934706,
0.02391761,
0.11328325
],
[
-0.00934706,
0.02391761,
0.11328325
],
[
-0.00934706,
-0.02391761,
-0.11328325
]
] |
pbe
| true | 15 |
agm005266151-pbe-9
| 9 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46699143,
7.23436213,
-0.07371771
],
[
-3.46699143,
7.23436213,
-0.07371771
],
[
0,
3.94637434,
6.09007022
]
] |
agm005266151
|
[
[
1.733495715,
3.617181065,
-0.036858855
],
[
-1.733495715,
5.590368235,
3.008176255
],
[
0.8267056666296435,
3.759756212033979,
2.6838397355505634
],
[
0.8267056666296435,
12.68215521796602,
0.2137599544494365
],
[
-0.8267056666296435,
14.655342387966021,
3.2587950644494366
],
[
-0.8267056666296435,
5.73294338203398,
5.728874845550564
],
[
-2.613395084440991,
10.428113941652708,
3.9326167931882647
],
[
-2.613395084440991,
9.960171828347292,
5.055053116811736
],
[
2.613395084440991,
7.986984658347293,
2.010018006811736
],
[
2.613395084440991,
8.454926771652707,
0.8875816831882641
],
[
-1.9351909230528797,
10.346381059877958,
1.7473762543373408
],
[
-1.9351909230528799,
6.095530370122042,
1.1502234356626593
],
[
1.9351909230528799,
8.068717540122043,
4.19525854566266
],
[
1.9351909230528797,
12.319568229877959,
4.792411364337341
],
[
0.1620542521007171,
4.805513096716615,
2.448801733832945
],
[
0.16205425210071756,
11.636398333283386,
0.4487979561670551
],
[
-0.16205425210071756,
13.609585503283386,
3.493833066167055
],
[
-0.1620542521007171,
6.778700266716616,
5.493836843832946
],
[
-1.0143077972089731,
13.227263925639352,
5.750239668652959
],
[
-1.0143077972089736,
7.161021844360645,
3.2374302413470413
],
[
1.0143077972089736,
5.187834674360646,
0.19239513134704123
],
[
1.0143077972089731,
11.254076755639353,
2.705204558652959
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-1.07472212,
0,
0
],
[
0,
-1.15449198,
1.19047049
],
[
0,
1.19047048,
-2.79626119
]
] | -146.846764 | -158.366764 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.02381618,
0.01329131,
0.03683795
],
[
-0.02381618,
-0.01329131,
-0.03683795
],
[
0.02381618,
-0.01329131,
-0.03683795
],
[
0.02381618,
0.01329131,
0.03683795
],
[
0.02120295,
0.00297803,
-0.0192063
],
[
0.02120295,
-0.00297803,
0.0192063
],
[
-0.02120295,
-0.00297803,
0.0192063
],
[
-0.02120295,
0.00297803,
-0.0192063
],
[
0.01104947,
-0.00143331,
-0.03944386
],
[
0.01104947,
0.00143331,
0.03944386
],
[
-0.01104947,
0.00143331,
0.03944386
],
[
-0.01104947,
-0.00143331,
-0.03944386
],
[
0.01634215,
-0.02544841,
0.00687355
],
[
0.01634215,
0.02544841,
-0.00687355
],
[
-0.01634215,
0.02544841,
-0.00687355
],
[
-0.01634215,
-0.02544841,
0.00687355
],
[
0.00232225,
-0.02025025,
-0.00669287
],
[
0.00232225,
0.02025025,
0.00669287
],
[
-0.00232225,
0.02025025,
0.00669287
],
[
-0.00232225,
-0.02025025,
-0.00669287
]
] |
pbe
| true | 15 |
agm005266151-pbe-90
| 90 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46607745,
7.23717131,
-0.0743032
],
[
-3.46607745,
7.23717131,
-0.0743032
],
[
0,
3.94738716,
6.08744863
]
] |
agm005266151
|
[
[
1.733038725,
3.618585655,
-0.0371516
],
[
-1.733038725,
5.5922792349999995,
3.006572715
],
[
0.8255653698171329,
3.761051871028557,
2.682904912421889
],
[
0.825565369817133,
12.686984328971441,
0.21221300257811163
],
[
-0.825565369817133,
14.66067790897144,
3.2559373175781117
],
[
-0.8255653698171329,
5.734745451028557,
5.7266292274218875
],
[
-2.613924458618632,
10.43151209187108,
3.930082850733315
],
[
-2.6139244586186323,
9.96391126812892,
5.052483694266685
],
[
2.6139244586186323,
7.990217688128919,
2.0087593792666842
],
[
2.613924458618632,
8.45781851187108,
0.8863585357333155
],
[
-1.934513627225718,
10.351351823021163,
1.7453133258835594
],
[
-1.934513627225718,
6.096684376978838,
1.1498045891164408
],
[
1.934513627225718,
8.070377956978838,
4.19352890411644
],
[
1.934513627225718,
12.325045403021162,
4.789037640883559
],
[
0.16132989201968095,
4.806571601118003,
2.447539243383281
],
[
0.16132989201968106,
11.641464598881996,
0.44757867161671894
],
[
-0.16132989201968106,
13.615158178881996,
3.4913029866167187
],
[
-0.16132989201968095,
6.780265181118004,
5.491263558383282
],
[
-1.014545617407993,
13.232088749879058,
5.747566385337096
],
[
-1.014545617407993,
7.16333461012094,
3.235000159662904
],
[
1.014545617407993,
5.18964103012094,
0.19127584466290387
],
[
1.014545617407993,
11.258395169879059,
2.703842070337096
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-0.60039866,
0,
0
],
[
0,
-0.65384312,
0.74330033
],
[
0,
0.7433003,
-1.81692905
]
] | -146.846891 | -158.366891 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00540749,
0.00641834,
0.00672342
],
[
-0.00540749,
-0.00641834,
-0.00672342
],
[
0.00540749,
-0.00641834,
-0.00672342
],
[
0.00540749,
0.00641834,
0.00672342
],
[
0.02124572,
0.00382523,
-0.01598117
],
[
0.02124572,
-0.00382523,
0.01598117
],
[
-0.02124572,
-0.00382523,
0.01598117
],
[
-0.02124572,
0.00382523,
-0.01598117
],
[
0.00342089,
-0.00448604,
-0.01773368
],
[
0.00342089,
0.00448604,
0.01773368
],
[
-0.00342089,
0.00448604,
0.01773368
],
[
-0.00342089,
-0.00448604,
-0.01773368
],
[
0.00981865,
-0.01148746,
0.00739195
],
[
0.00981865,
0.01148746,
-0.00739195
],
[
-0.00981865,
0.01148746,
-0.00739195
],
[
-0.00981865,
-0.01148746,
0.00739195
],
[
0.00574367,
-0.02058364,
-0.00773105
],
[
0.00574367,
0.02058364,
0.00773105
],
[
-0.00574367,
0.02058364,
0.00773105
],
[
-0.00574367,
-0.02058364,
-0.00773105
]
] |
pbe
| true | 15 |
agm005266151-pbe-91
| 91 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46624477,
7.23545382,
-0.0734585
],
[
-3.46624477,
7.23545382,
-0.0734585
],
[
0,
3.94716344,
6.08769634
]
] |
agm005266151
|
[
[
1.733122385,
3.61772691,
-0.03672925
],
[
-1.733122385,
5.59130863,
3.00711892
],
[
0.8259334415381729,
3.760526746481699,
2.683164576136772
],
[
0.8259334415381736,
12.6839626135183,
0.21376659386322738
],
[
-0.8259334415381736,
14.6575443335183,
3.2576147638632276
],
[
-0.8259334415381729,
5.7341084664816995,
5.727012746136773
],
[
-2.6132664735806173,
10.429685661200535,
3.9310368955504686
],
[
-2.6132664735806173,
9.961967138799466,
5.053590614449531
],
[
2.6132664735806173,
7.988385418799465,
2.009742444449531
],
[
2.6132664735806173,
8.456103941200535,
0.8871887255504691
],
[
-1.9346363375731972,
10.34858047645182,
1.7464649129557657
],
[
-1.9346363375731968,
6.095908883548181,
1.1504662570442339
],
[
1.9346363375731968,
8.069490603548182,
4.194314427044234
],
[
1.9346363375731972,
12.32216219645182,
4.790313082955766
],
[
0.16175089103169416,
4.805834537994091,
2.4480772013503933
],
[
0.16175089103169427,
11.63865482200591,
0.4488539686496066
],
[
-0.16175089103169427,
13.61223654200591,
3.492702138649607
],
[
-0.16175089103169416,
6.779416257994091,
5.491925371350393
],
[
-1.0143072761376721,
13.22929880369572,
5.748550646462572
],
[
-1.0143072761376724,
7.162353996304278,
3.236076863537428
],
[
1.0143072761376724,
5.188772276304278,
0.19222869353742783
],
[
1.0143072761376721,
11.255717083695721,
2.7047024764625722
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-0.5860611,
0,
0
],
[
0,
-0.45482928,
0.57142017
],
[
0,
0.57142013,
-1.65850983
]
] | -146.84707 | -158.36707 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00108192,
-0.00225237,
0.00570696
],
[
0.00108192,
0.00225237,
-0.00570696
],
[
-0.00108192,
0.00225237,
-0.00570696
],
[
-0.00108192,
-0.00225237,
0.00570696
],
[
0.02129245,
-0.00824151,
0.00941551
],
[
0.02129245,
0.00824151,
-0.00941551
],
[
-0.02129245,
0.00824151,
-0.00941551
],
[
-0.02129245,
-0.00824151,
0.00941551
],
[
0.00431011,
-0.00268074,
-0.02213385
],
[
0.00431011,
0.00268074,
0.02213385
],
[
-0.00431011,
0.00268074,
0.02213385
],
[
-0.00431011,
-0.00268074,
-0.02213385
],
[
0.00234268,
-0.00047436,
0.00176611
],
[
0.00234268,
0.00047436,
-0.00176611
],
[
-0.00234268,
0.00047436,
-0.00176611
],
[
-0.00234268,
-0.00047436,
0.00176611
],
[
0.00302496,
-0.01800155,
-0.00614672
],
[
0.00302496,
0.01800155,
0.00614672
],
[
-0.00302496,
0.01800155,
0.00614672
],
[
-0.00302496,
-0.01800155,
-0.00614672
]
] |
pbe
| true | 15 |
agm005266151-pbe-92
| 92 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46672195,
7.2305558,
-0.07104954
],
[
-3.46672195,
7.2305558,
-0.07104954
],
[
0,
3.94652542,
6.08840277
]
] |
agm005266151
|
[
[
1.733360975,
3.6152779,
-0.03552477
],
[
-1.733360975,
5.58854061,
3.008676615
],
[
0.8269833317883061,
3.759029226851971,
2.683905096817125
],
[
0.826983331788306,
12.675345083148029,
0.218197208182875
],
[
-0.826983331788306,
14.64860779314803,
3.2623985931828754
],
[
-0.8269833317883061,
5.73229193685197,
5.728106481817124
],
[
-2.611389638134447,
10.424476589235365,
3.9337578815226375
],
[
-2.611389638134447,
9.956423140764635,
5.056747193477363
],
[
2.611389638134447,
7.983160430764635,
2.012545808477363
],
[
2.611389638134447,
8.451213879235365,
0.8895564965226368
],
[
-1.934986320958049,
10.340677650110592,
1.7497485655733347
],
[
-1.9349863209580485,
6.093696659889409,
1.1523537394266654
],
[
1.9349863209580485,
8.066959369889409,
4.1965551244266655
],
[
1.934986320958049,
12.313940360110593,
4.793949950573335
],
[
0.1629516359004335,
4.803732500610239,
2.4496114276830165
],
[
0.16295163590043327,
11.630641809389761,
0.45249087731698356
],
[
-0.16295163590043327,
13.603904519389761,
3.4966922623169836
],
[
-0.1629516359004335,
6.776995210610239,
5.493812812683016
],
[
-1.0136274815099664,
13.221342523481288,
5.751357383651062
],
[
-1.0136274815099662,
7.159557206518713,
3.2391476913489385
],
[
1.0136274815099662,
5.1862944965187125,
0.19494630634893842
],
[
1.0136274815099664,
11.248079813481288,
2.7071559986510616
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-0.4747058,
0,
0
],
[
0,
0.19610157,
0.11200038
],
[
0,
0.11200036,
-1.16249499
]
] | -146.84728 | -158.36728 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01909344,
-0.02652066,
0.00339326
],
[
0.01909344,
0.02652066,
-0.00339326
],
[
-0.01909344,
0.02652066,
-0.00339326
],
[
-0.01909344,
-0.02652066,
0.00339326
],
[
0.02148903,
-0.0426002,
0.0824437
],
[
0.02148903,
0.0426002,
-0.0824437
],
[
-0.02148903,
0.0426002,
-0.0824437
],
[
-0.02148903,
-0.0426002,
0.0824437
],
[
0.00638479,
0.00174837,
-0.03588047
],
[
0.00638479,
-0.00174837,
0.03588047
],
[
-0.00638479,
-0.00174837,
0.03588047
],
[
-0.00638479,
0.00174837,
-0.03588047
],
[
-0.01871019,
0.03103925,
-0.01359157
],
[
-0.01871019,
-0.03103925,
0.01359157
],
[
0.01871019,
-0.03103925,
0.01359157
],
[
0.01871019,
0.03103925,
-0.01359157
],
[
-0.00449738,
-0.00990899,
-0.00233846
],
[
-0.00449738,
0.00990899,
0.00233846
],
[
0.00449738,
0.00990899,
0.00233846
],
[
0.00449738,
-0.00990899,
-0.00233846
]
] |
pbe
| true | 15 |
agm005266151-pbe-93
| 93 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46677122,
7.22983502,
-0.07067289
],
[
-3.46677122,
7.22983502,
-0.07067289
],
[
0,
3.9464493,
6.08841706
]
] |
agm005266151
|
[
[
1.73338561,
3.61491751,
-0.035336445
],
[
-1.73338561,
5.58814216,
3.008872085
],
[
0.8271673142956872,
3.7587749082653694,
2.683984795673939
],
[
0.8271673142956875,
12.67411978173463,
0.21887795432606105
],
[
-0.8271673142956875,
14.64734443173463,
3.2630864843260614
],
[
-0.8271673142956872,
5.731999558265369,
5.7281933256739395
],
[
-2.6110538660053977,
10.42365572436431,
3.9342536614250303
],
[
-2.611053866005398,
9.95568826563569,
5.057026148574971
],
[
2.611053866005398,
7.982463615635689,
2.01281761857497
],
[
2.6110538660053977,
8.450431074364312,
0.8900451314250302
],
[
-1.9350162135847222,
10.339516512023799,
1.7501753310105945
],
[
-1.9350162135847226,
6.0933781779762,
1.1526874189894056
],
[
1.9350162135847226,
8.066602827976201,
4.196895948989406
],
[
1.9350162135847222,
12.3127411620238,
4.794383861010595
],
[
0.16310232962184257,
4.803481368488347,
2.4497894268506517
],
[
0.163102329621843,
11.629413321511652,
0.4530733231493479
],
[
-0.163102329621843,
13.602637971511653,
3.497281853149348
],
[
-0.16310232962184257,
6.776706018488348,
5.493997956850652
],
[
-1.0135250919384118,
13.220168903633652,
5.75170524370694
],
[
-1.013525091938412,
7.159175086366348,
3.239574566293061
],
[
1.013525091938412,
5.185950436366348,
0.19536603629306074
],
[
1.0135250919384118,
11.246944253633654,
2.7074967137069392
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-0.52586432,
0,
0
],
[
0,
0.18778834,
-0.0466351
],
[
0,
-0.0466351,
-0.85920167
]
] | -146.84736 | -158.36736 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01917613,
-0.02686659,
0.00351408
],
[
0.01917613,
0.02686659,
-0.00351408
],
[
-0.01917613,
0.02686659,
-0.00351408
],
[
-0.01917613,
-0.02686659,
0.00351408
],
[
0.02128405,
-0.03481104,
0.06286717
],
[
0.02128405,
0.03481104,
-0.06286717
],
[
-0.02128405,
0.03481104,
-0.06286717
],
[
-0.02128405,
-0.03481104,
0.06286717
],
[
0.00566454,
0.00301239,
-0.03549752
],
[
0.00566454,
-0.00301239,
0.03549752
],
[
-0.00566454,
-0.00301239,
0.03549752
],
[
-0.00566454,
0.00301239,
-0.03549752
],
[
-0.01831591,
0.02974417,
-0.01427578
],
[
-0.01831591,
-0.02974417,
0.01427578
],
[
0.01831591,
-0.02974417,
0.01427578
],
[
0.01831591,
0.02974417,
-0.01427578
],
[
-0.00583568,
-0.00870956,
-0.00170952
],
[
-0.00583568,
0.00870956,
0.00170952
],
[
0.00583568,
0.00870956,
0.00170952
],
[
0.00583568,
-0.00870956,
-0.00170952
]
] |
pbe
| true | 15 |
agm005266151-pbe-94
| 94 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46691905,
7.22767268,
-0.06954295
],
[
-3.46691905,
7.22767268,
-0.06954295
],
[
0,
3.94622094,
6.08845995
]
] |
agm005266151
|
[
[
1.733459525,
3.61383634,
-0.034771475
],
[
-1.733459525,
5.586946810000001,
3.0094585
],
[
0.8277192612963995,
3.758011924713836,
2.684223958871379
],
[
0.8277192612963997,
12.670443905286165,
0.220920116128621
],
[
-0.8277192612963997,
14.643554375286165,
3.2651500911286204
],
[
-0.8277192612963995,
5.731122394713836,
5.728453933871379
],
[
-2.6100466050889124,
10.421193029736742,
3.9357411036051624
],
[
-2.6100466050889124,
9.953483740263259,
5.057862921394838
],
[
2.6100466050889124,
7.98037327026326,
2.013632946394838
],
[
2.6100466050889124,
8.448082559736742,
0.8915111286051619
],
[
-1.935106076381912,
10.33603337948653,
1.7514556837518116
],
[
-1.935106076381912,
6.092422450513469,
1.1536883912481883
],
[
1.935106076381912,
8.06553292051347,
4.197918366248188
],
[
1.935106076381912,
12.30914384948653,
4.795685658751811
],
[
0.16355447170384707,
4.802728154266956,
2.4503236068012213
],
[
0.16355447170384663,
11.625727675733046,
0.4548204681987785
],
[
-0.16355447170384663,
13.598838145733046,
3.4990504431987786
],
[
-0.16355447170384707,
6.775838624266955,
5.494553581801222
],
[
-1.0132179091499358,
13.216648137048487,
5.752748789375469
],
[
-1.013217909149936,
7.158028632951514,
3.2408552356245304
],
[
1.013217909149936,
5.184918162951514,
0.19662526062452995
],
[
1.0132179091499358,
11.243537667048486,
2.70851881437547
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-0.63606547,
0,
0
],
[
0,
0.18499324,
-0.51377869
],
[
0,
-0.51377873,
0.08441094
]
] | -146.847516 | -158.367516 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01955313,
-0.02722105,
0.00410026
],
[
0.01955313,
0.02722105,
-0.00410026
],
[
-0.01955313,
0.02722105,
-0.00410026
],
[
-0.01955313,
-0.02722105,
0.00410026
],
[
0.02074692,
-0.01121262,
0.00316574
],
[
0.02074692,
0.01121262,
-0.00316574
],
[
-0.02074692,
0.01121262,
-0.00316574
],
[
-0.02074692,
-0.01121262,
0.00316574
],
[
0.00373896,
0.00628467,
-0.03450796
],
[
0.00373896,
-0.00628467,
0.03450796
],
[
-0.00373896,
-0.00628467,
0.03450796
],
[
-0.00373896,
0.00628467,
-0.03450796
],
[
-0.01658148,
0.02681481,
-0.01663483
],
[
-0.01658148,
-0.02681481,
0.01663483
],
[
0.01658148,
-0.02681481,
0.01663483
],
[
0.01658148,
0.02681481,
-0.01663483
],
[
-0.00956252,
-0.00420141,
0.00030197
],
[
-0.00956252,
0.00420141,
-0.00030197
],
[
0.00956252,
0.00420141,
-0.00030197
],
[
0.00956252,
-0.00420141,
0.00030197
]
] |
pbe
| true | 15 |
agm005266151-pbe-95
| 95 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46721471,
7.22334799,
-0.06728306
],
[
-3.46721471,
7.22334799,
-0.06728306
],
[
0,
3.94576423,
6.08854573
]
] |
agm005266151
|
[
[
1.733607355,
3.611673995,
-0.03364153
],
[
-1.733607355,
5.584556109999999,
3.010631335
],
[
0.8288232874844534,
3.7564860214520213,
2.6847023440952618
],
[
0.8288232874844534,
12.663092073547979,
0.22500440090473797
],
[
-0.8288232874844534,
14.635974188547978,
3.269277265904738
],
[
-0.8288232874844534,
5.729368136452022,
5.728975209095262
],
[
-2.6080319357604327,
10.416267807121928,
3.9387158917789025
],
[
-2.6080319357604327,
9.949074517878072,
5.059536583221098
],
[
2.6080319357604327,
7.976192402878072,
2.0152637182210977
],
[
2.6080319357604327,
8.443385692121927,
0.8944430267789022
],
[
-1.9352856998402475,
10.329067843421372,
1.7540159246750202
],
[
-1.9352856998402475,
6.090510251578627,
1.1556908203249798
],
[
1.9352856998402475,
8.063392366578627,
4.19996368532498
],
[
1.9352856998402475,
12.301949958421371,
4.79828878967502
],
[
0.16445876574851637,
4.801221167675976,
2.4513920536567193
],
[
0.16445876574851637,
11.618356927324022,
0.4583146913432805
],
[
-0.16445876574851637,
13.591239042324023,
3.502587556343281
],
[
-0.16445876574851637,
6.774103282675976,
5.495664918656719
],
[
-1.0126034539259163,
13.209606992644503,
5.7548358948345655
],
[
-1.0126034539259159,
7.155735332355497,
3.243416580165434
],
[
1.0126034539259159,
5.182853217355497,
0.19914371516543447
],
[
1.0126034539259163,
11.236724877644503,
2.7105630298345655
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-0.84322623,
0,
0
],
[
0,
0.19551813,
-1.44021297
],
[
0,
-1.44021296,
1.99398826
]
] | -146.847444 | -158.367444 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01990457,
-0.02736143,
0.00543258
],
[
0.01990457,
0.02736143,
-0.00543258
],
[
-0.01990457,
0.02736143,
-0.00543258
],
[
-0.01990457,
-0.02736143,
0.00543258
],
[
0.01964383,
0.03635989,
-0.11676358
],
[
0.01964383,
-0.03635989,
0.11676358
],
[
-0.01964383,
-0.03635989,
0.11676358
],
[
-0.01964383,
0.03635989,
-0.11676358
],
[
-0.00003541,
0.0126076,
-0.03348412
],
[
-0.00003541,
-0.0126076,
0.03348412
],
[
0.00003541,
-0.0126076,
0.03348412
],
[
0.00003541,
0.0126076,
-0.03348412
],
[
-0.01295136,
0.02069527,
-0.02107282
],
[
-0.01295136,
-0.02069527,
0.02107282
],
[
0.01295136,
-0.02069527,
0.02107282
],
[
0.01295136,
0.02069527,
-0.02107282
],
[
-0.01689622,
0.00475182,
0.00371919
],
[
-0.01689622,
-0.00475182,
-0.00371919
],
[
0.01689622,
-0.00475182,
-0.00371919
],
[
0.01689622,
0.00475182,
0.00371919
]
] |
pbe
| true | 15 |
agm005266151-pbe-96
| 96 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46702557,
7.22611464,
-0.06872879
],
[
-3.46702557,
7.22611464,
-0.06872879
],
[
0,
3.9460564,
6.08849086
]
] |
agm005266151
|
[
[
1.733512785,
3.61305732,
-0.034364395
],
[
-1.733512785,
5.586085519999999,
3.0098810350000003
],
[
0.8281170165869526,
3.757462201476619,
2.6843962867788145
],
[
0.8281170165869529,
12.667795278523382,
0.22239156322118586
],
[
-0.8281170165869529,
14.640823478523382,
3.2666369932211863
],
[
-0.8281170165869526,
5.730490401476619,
5.728641716778815
],
[
-2.609320749177133,
10.419418732171632,
3.936812811039245
],
[
-2.6093207491771335,
9.951895147828367,
5.058465898960756
],
[
2.6093207491771335,
7.978866947828368,
2.014220468960755
],
[
2.609320749177133,
8.446390532171632,
0.892567381039245
],
[
-1.935170801787799,
10.333524262667233,
1.7523778840503559
],
[
-1.9351708017877993,
6.0917332173327665,
1.154409965949644
],
[
1.9351708017877993,
8.064761417332766,
4.198655395949644
],
[
1.935170801787799,
12.306552462667232,
4.796623314050357
],
[
0.16388030073966386,
4.802185111811737,
2.4507086189787235
],
[
0.16388030073966364,
11.62307236818826,
0.45607923102127645
],
[
-0.16388030073966364,
13.596100568188263,
3.500324661021277
],
[
-0.16388030073966386,
6.775213311811737,
5.494954048978723
],
[
-1.0129965364800153,
13.21411156339282,
5.753500658063381
],
[
-1.0129965364800153,
7.15720231660718,
3.2417780519366186
],
[
1.0129965364800153,
5.18417411660718,
0.19753262193661833
],
[
1.0129965364800153,
11.24108336339282,
2.709255228063382
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-0.7080126,
0,
0
],
[
0,
0.19138367,
-0.83892677
],
[
0,
-0.83892669,
0.76837119
]
] | -146.847549 | -158.367549 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01942183,
-0.02684487,
0.00450413
],
[
0.01942183,
0.02684487,
-0.00450413
],
[
-0.01942183,
0.02684487,
-0.00450413
],
[
-0.01942183,
-0.02684487,
0.00450413
],
[
0.02032655,
0.00590977,
-0.03994213
],
[
0.02032655,
-0.00590977,
0.03994213
],
[
-0.02032655,
-0.00590977,
0.03994213
],
[
-0.02032655,
0.00590977,
-0.03994213
],
[
0.00231288,
0.00834252,
-0.03473196
],
[
0.00231288,
-0.00834252,
0.03473196
],
[
-0.00231288,
-0.00834252,
0.03473196
],
[
-0.00231288,
0.00834252,
-0.03473196
],
[
-0.01504621,
0.02443692,
-0.01806865
],
[
-0.01504621,
-0.02443692,
0.01806865
],
[
0.01504621,
-0.02443692,
0.01806865
],
[
0.01504621,
0.02443692,
-0.01806865
],
[
-0.01211008,
-0.00101392,
0.00117016
],
[
-0.01211008,
0.00101392,
-0.00117016
],
[
0.01211008,
0.00101392,
-0.00117016
],
[
0.01211008,
-0.00101392,
0.00117016
]
] |
pbe
| true | 15 |
agm005266151-pbe-97
| 97 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46700311,
7.22546751,
-0.06854253
],
[
-3.46700311,
7.22546751,
-0.06854253
],
[
0,
3.94586045,
6.08854323
]
] |
agm005266151
|
[
[
1.733501555,
3.612733755,
-0.034271265
],
[
-1.733501555,
5.58566398,
3.01000035
],
[
0.8283393646638746,
3.7570887009757867,
2.6844561319048914
],
[
0.8283393646638744,
12.666776544024213,
0.22273042309510857
],
[
-0.8283393646638744,
14.639706769024212,
3.2670020380951086
],
[
-0.8283393646638746,
5.730018925975786,
5.728727746904891
],
[
-2.6088815645606656,
10.418617460735549,
3.936994208036807
],
[
-2.6088815645606656,
9.95110823426445,
5.058735576963192
],
[
2.6088815645606656,
7.97817800926445,
2.0144639619631923
],
[
2.6088815645606656,
8.44568723573555,
0.8927225930368072
],
[
-1.9351530649071162,
10.33245745008045,
1.7524647450114652
],
[
-1.9351530649071162,
6.091407794919549,
1.1547218099885348
],
[
1.9351530649071162,
8.06433801991955,
4.198993424988535
],
[
1.9351530649071162,
12.30538767508045,
4.796736360011465
],
[
0.1639720160975433,
4.801992740643621,
2.4507590041202962
],
[
0.16397201609754308,
11.621872504356377,
0.4564275508797038
],
[
-0.16397201609754308,
13.594802729356378,
3.5006991658797038
],
[
-0.1639720160975433,
6.774922965643622,
5.495030619120296
],
[
-1.0129177911059515,
13.212922894508674,
5.753647511692424
],
[
-1.0129177911059517,
7.1568028004913256,
3.2420822733075756
],
[
1.0129177911059517,
5.183872575491326,
0.1978106583075756
],
[
1.0129177911059515,
11.239992669508673,
2.7093758966924244
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-0.82106305,
0,
0
],
[
0,
-0.03773097,
-0.83813998
],
[
0,
-0.83814,
0.82311443
]
] | -146.847629 | -158.367629 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01431714,
-0.01724704,
-0.00175884
],
[
0.01431714,
0.01724704,
0.00175884
],
[
-0.01431714,
0.01724704,
0.00175884
],
[
-0.01431714,
-0.01724704,
-0.00175884
],
[
0.020246,
0.00199885,
-0.03067599
],
[
0.020246,
-0.00199885,
0.03067599
],
[
-0.020246,
-0.00199885,
0.03067599
],
[
-0.020246,
0.00199885,
-0.03067599
],
[
0.00155971,
0.00885124,
-0.03191811
],
[
0.00155971,
-0.00885124,
0.03191811
],
[
-0.00155971,
-0.00885124,
0.03191811
],
[
-0.00155971,
0.00885124,
-0.03191811
],
[
-0.00898412,
0.01451832,
-0.01573372
],
[
-0.00898412,
-0.01451832,
0.01573372
],
[
0.00898412,
-0.01451832,
0.01573372
],
[
0.00898412,
0.01451832,
-0.01573372
],
[
-0.01293914,
-0.00018898,
0.0016807
],
[
-0.01293914,
0.00018898,
-0.0016807
],
[
0.01293914,
0.00018898,
-0.0016807
],
[
0.01293914,
-0.00018898,
0.0016807
]
] |
pbe
| true | 15 |
agm005266151-pbe-98
| 98 | 0 |
[
"C",
"Co",
"O"
] | 22 |
A6B4C
|
C4CoO6
|
Co2 C8 O12
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46693572,
7.22352611,
-0.06798376
],
[
-3.46693572,
7.22352611,
-0.06798376
],
[
0,
3.94527258,
6.08870036
]
] |
agm005266151
|
[
[
1.73346786,
3.611763055,
-0.03399188
],
[
-1.73346786,
5.584399345,
3.0103583
],
[
0.8290062501239592,
3.755968297750444,
2.6846356418749653
],
[
0.8290062501239595,
12.663720212249556,
0.22374701812503478
],
[
-0.8290062501239595,
14.636356502249557,
3.2680971981250346
],
[
-0.8290062501239592,
5.728604587750445,
5.728985821874966
],
[
-2.6075641053562775,
10.416213430968842,
3.937538416697363
],
[
-2.6075641053562775,
9.94874765903116,
5.059544603302637
],
[
2.6075641053562775,
7.976111369031159,
2.0151944233026375
],
[
2.6075641053562775,
8.443577140968841,
0.8931882366973622
],
[
-1.9350998490877631,
10.3292573948887,
1.7527252153081558
],
[
-1.935099849087763,
6.0904311151113,
1.155657444691844
],
[
1.935099849087763,
8.0630674051113,
4.200007624691844
],
[
1.9350998490877631,
12.3018936848887,
4.7970753953081555
],
[
0.16424718915443037,
4.8014156288461844,
2.450910219904876
],
[
0.16424718915443037,
11.618272881153816,
0.45747244009512356
],
[
-0.16424718915443037,
13.590909171153816,
3.5018226200951235
],
[
-0.16424718915443037,
6.774051918846184,
5.495260399904876
],
[
-1.0126815923435541,
13.20935723423651,
5.754088103494103
],
[
-1.0126815923435544,
7.1556038557634905,
3.242994916505897
],
[
1.0126815923435544,
5.182967565763491,
0.19864473650589676
],
[
1.0126815923435541,
11.23672094423651,
2.709737923494103
]
] |
[{"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Co",
"Co",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
-1.14452267,
0,
0
],
[
0,
-0.72362137,
-0.82415347
],
[
0,
-0.82415344,
0.98008481
]
] | -146.847775 | -158.367775 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00145705,
0.01255447,
-0.02072537
],
[
-0.00145705,
-0.01255447,
0.02072537
],
[
0.00145705,
-0.01255447,
0.02072537
],
[
0.00145705,
0.01255447,
-0.02072537
],
[
0.01930133,
-0.00964752,
-0.0030075
],
[
0.01930133,
0.00964752,
0.0030075
],
[
-0.01930133,
0.00964752,
0.0030075
],
[
-0.01930133,
-0.00964752,
-0.0030075
],
[
-0.00113123,
0.01039436,
-0.02376636
],
[
-0.00113123,
-0.01039436,
0.02376636
],
[
0.00113123,
-0.01039436,
0.02376636
],
[
0.00113123,
0.01039436,
-0.02376636
],
[
0.00989823,
-0.01569813,
-0.00843829
],
[
0.00989823,
0.01569813,
0.00843829
],
[
-0.00989823,
0.01569813,
0.00843829
],
[
-0.00989823,
-0.01569813,
-0.00843829
],
[
-0.01540934,
0.00266349,
0.00285124
],
[
-0.01540934,
-0.00266349,
-0.00285124
],
[
0.01540934,
-0.00266349,
-0.00285124
],
[
0.01540934,
0.00266349,
0.00285124
]
] |
pbe
| true | 15 |
agm005266151-pbe-99
| 99 | 0 |
[
"Ba",
"La",
"Mn",
"S"
] | 18 |
A5B2CD
|
BaLa2MnS5
|
Ba2 La4 Mn2 S10
| 4 |
[
1,
1,
1
] | 3 |
[
[
8.92655177,
0,
0
],
[
1.70579501,
8.76205398,
0
],
[
-5.31617339,
-4.38102699,
5.67699124
]
] |
agm005266152
|
[
[
2.6580866949999997,
2.190513495,
0
],
[
7.974260084999999,
6.571540485,
0
],
[
0.6290217836338794,
-0.76328880835974,
2.83849562
],
[
-1.80518919,
2.190513495,
4.68791176421976
],
[
7.1213625799999996,
2.190513495,
0.98907947578024
],
[
4.68715160636612,
5.14431579835974,
2.83849562
],
[
4.463275885,
0,
2.83849562
],
[
0.8528975049999996,
4.3810269900000005,
2.83849562
],
[
4.94843495526888,
7.75613513488008,
1.1296644868476
],
[
2.0735228123843394,
5.38693707306594,
1.1296644868476
],
[
0.36773843473111967,
-3.37510814488008,
4.5473267531524
],
[
-2.15588165490009,
-0.31282285119396014,
2.83849562
],
[
4.59714290201555,
2.32465177937982,
2.83849562
],
[
7.47205504490009,
4.693849841193959,
2.83849562
],
[
0.7190304879844498,
2.0563752106201796,
2.83849562
],
[
3.2426505776156604,
-1.00591008306594,
4.5473267531524
],
[
5.316173389999999,
4.38102699,
0
],
[
0,
0,
0
]
] |
[{"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": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Ba",
"Ba",
"La",
"La",
"La",
"La",
"Mn",
"Mn",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.1111111111111111,
0.2222222222222222,
0.1111111111111111,
0.5555555555555556
] |
[
[
-0.41911998,
0.02773783,
0
],
[
0.02773783,
-0.42991997,
0
],
[
0,
0,
-0.45277855
]
] | -116.467448 | -121.497448 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00093747,
-0.00113758,
0
],
[
0,
0,
-0.00147409
],
[
0,
0,
0.00147409
],
[
-0.00093747,
0.00113758,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00009048,
0.00007456,
-0.00271393
],
[
-0.00009048,
-0.00007456,
-0.00271393
],
[
-0.00009048,
-0.00007456,
0.00271393
],
[
0.00163549,
-0.00216895,
0
],
[
-0.00181645,
0.00201982,
0
],
[
-0.00163549,
0.00216895,
0
],
[
0.00181645,
-0.00201982,
0
],
[
0.00009048,
0.00007456,
0.00271393
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 140 |
agm005266152-pbe-0
| 0 | 0 |
[
"Ba",
"La",
"Mn",
"S"
] | 18 |
A5B2CD
|
BaLa2MnS5
|
Ba2 La4 Mn2 S10
| 4 |
[
1,
1,
1
] | 3 |
[
[
8.92377284,
0.00018391,
0
],
[
1.70544451,
8.75929111,
0
],
[
-5.31460867,
-4.37973751,
5.675082
]
] |
agm005266152
|
[
[
2.6573043375,
2.189868755,
0
],
[
7.9719130125,
6.569606265,
0
],
[
0.6288554250466354,
-0.763086937524672,
2.837541
],
[
-1.804582025225106,
2.189776843797375,
4.68626405469054
],
[
7.1191907052251056,
2.1899606662026248,
0.98881794530946
],
[
4.685753254953364,
5.142824447524672,
2.837541
],
[
4.4618864225,
0.00009195499999981038,
2.837541
],
[
0.8527222575,
4.379645555,
2.837541
],
[
4.947058620324548,
7.753763886188678,
1.12915369978908
],
[
2.0729839374477708,
5.385255974336301,
1.12915369978908
],
[
0.3675500596754526,
-3.3740263761886777,
4.545928300210919
],
[
-2.1551380796419286,
-0.3128719571218044,
2.837541
],
[
4.595672076765151,
2.3241015552694275,
2.837541
],
[
7.469746759641928,
4.692609467121804,
2.837541
],
[
0.7189366032348481,
2.0556359547305716,
2.837541
],
[
3.2416247425522293,
-1.0055184643363018,
4.545928300210919
],
[
5.314608675,
4.37973751,
0
],
[
0,
0,
0
]
] |
[{"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": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Ba",
"Ba",
"La",
"La",
"La",
"La",
"Mn",
"Mn",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.1111111111111111,
0.2222222222222222,
0.1111111111111111,
0.5555555555555556
] |
[
[
0.18918364,
0.01934359,
0
],
[
0.01934359,
0.18165203,
0
],
[
0,
0,
0.1657111
]
] | -116.467487 | -121.497487 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.003397,
-0.0041221,
0
],
[
0,
0,
-0.00534147
],
[
0,
0,
0.00534147
],
[
-0.003397,
0.0041221,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00176584,
0.00145522,
-0.00398135
],
[
-0.00176584,
-0.00145522,
-0.00398135
],
[
-0.00176584,
-0.00145522,
0.00398135
],
[
0.00076617,
-0.00452769,
0
],
[
-0.00429785,
0.00161726,
0
],
[
-0.00076617,
0.00452769,
0
],
[
0.00429785,
-0.00161726,
0
],
[
0.00176584,
0.00145522,
0.00398135
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 140 |
agm005266152-pbe-1
| 1 | 0 |
[
"Ba",
"La",
"Mn",
"S"
] | 18 |
A5B2CD
|
BaLa2MnS5
|
Ba2 La4 Mn2 S10
| 4 |
[
1,
1,
1
] | 3 |
[
[
8.92447361,
0.00013754,
0
],
[
1.70553289,
8.75998783,
0
],
[
-5.31500325,
-4.38006268,
5.67556346
]
] |
agm005266152
|
[
[
2.657501625,
2.1900313425,
0
],
[
7.972504875,
6.5700940275,
0
],
[
0.6288973675839293,
-0.7631378319121274,
2.83778173
],
[
-1.8047351268499678,
2.18996262042945,
4.68667956058842
],
[
7.119738376849966,
2.19010006957055,
0.9888838994115803
],
[
4.68610588241607,
5.143200521912127,
2.83778173
],
[
4.462236805,
0.00006877250000014712,
2.83778173
],
[
0.8527664449999999,
4.3799939175,
2.83778173
],
[
4.947405670925981,
7.754361839855623,
1.129282469435715
],
[
2.0731198390675174,
5.385679917008735,
1.129282469435715
],
[
0.36759757907401713,
-3.3742991498556214,
4.546280990564285
],
[
-2.1553255500315625,
-0.312859587953789,
2.83778173
],
[
4.596042968173097,
2.3242403551069035,
2.83778173
],
[
7.470328800031563,
4.69292227795379,
2.83778173
],
[
0.7189602818269023,
2.0558223348930964,
2.83778173
],
[
3.2418834109324832,
-1.0056172270087362,
4.546280990564285
],
[
5.31500325,
4.380062685,
0
],
[
0,
0,
0
]
] |
[{"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": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Ba",
"Ba",
"La",
"La",
"La",
"La",
"Mn",
"Mn",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.1111111111111111,
0.2222222222222222,
0.1111111111111111,
0.5555555555555556
] |
[
[
0.02699721,
0.01810226,
0
],
[
0.01810226,
0.01994892,
0
],
[
0,
0,
0.00503096
]
] | -116.467492 | -121.497492 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00274932,
-0.00333618,
0
],
[
0,
0,
-0.00432306
],
[
0,
0,
0.00432306
],
[
-0.00274932,
0.00333618,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00116047,
0.00095634,
-0.0035388
],
[
-0.00116047,
-0.00095634,
-0.0035388
],
[
-0.00116047,
-0.00095634,
0.0035388
],
[
0.00109009,
-0.00368728,
0
],
[
-0.00341103,
0.00177461,
0
],
[
-0.00109009,
0.00368728,
0
],
[
0.00341103,
-0.00177461,
0
],
[
0.00116047,
0.00095634,
0.0035388
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 140 |
agm005266152-pbe-2
| 2 | 0 |
[
"Ba",
"La",
"Mn",
"S"
] | 18 |
A5B2CD
|
BaLa2MnS5
|
Ba2 La4 Mn2 S10
| 4 |
[
1,
1,
1
] | 3 |
[
[
8.92447361,
0.00013754,
0
],
[
1.70553289,
8.75998783,
0
],
[
-5.31500325,
-4.38006268,
5.67556346
]
] |
agm005266152
|
[
[
2.657501625,
2.1900313425,
0
],
[
7.972504875,
6.5700940275,
0
],
[
0.6288973675839293,
-0.7631378319121274,
2.83778173
],
[
-1.8047351268499678,
2.18996262042945,
4.68667956058842
],
[
7.119738376849966,
2.19010006957055,
0.9888838994115803
],
[
4.68610588241607,
5.143200521912127,
2.83778173
],
[
4.462236805,
0.00006877250000014712,
2.83778173
],
[
0.8527664449999999,
4.3799939175,
2.83778173
],
[
4.947405670925981,
7.754361839855623,
1.129282469435715
],
[
2.0731198390675174,
5.385679917008735,
1.129282469435715
],
[
0.36759757907401713,
-3.3742991498556214,
4.546280990564285
],
[
-2.1553255500315625,
-0.312859587953789,
2.83778173
],
[
4.596042968173097,
2.3242403551069035,
2.83778173
],
[
7.470328800031563,
4.69292227795379,
2.83778173
],
[
0.7189602818269023,
2.0558223348930964,
2.83778173
],
[
3.2418834109324832,
-1.0056172270087362,
4.546280990564285
],
[
5.31500325,
4.380062685,
0
],
[
0,
0,
0
]
] |
[{"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": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Ba",
"Ba",
"La",
"La",
"La",
"La",
"Mn",
"Mn",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2024-05-07 00:00:00
|
[
0.1111111111111111,
0.2222222222222222,
0.1111111111111111,
0.5555555555555556
] |
[
[
0.03745929,
0.02226307,
0
],
[
0.02226307,
0.02879095,
0
],
[
0,
0,
0.01044408
]
] | -116.467303 | -121.497303 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00265347,
-0.00321986,
0
],
[
0,
0,
-0.00417234
],
[
0,
0,
0.00417234
],
[
-0.00265347,
0.00321986,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00128283,
0.00105718,
-0.00362088
],
[
-0.00128283,
-0.00105718,
-0.00362088
],
[
-0.00128283,
-0.00105718,
0.00362088
],
[
0.00101992,
-0.00385147,
0
],
[
-0.00358559,
0.00173711,
0
],
[
-0.00101992,
0.00385147,
0
],
[
0.00358559,
-0.00173711,
0
],
[
0.00128283,
0.00105718,
0.00362088
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 140 |
agm005266152-pbe-3
| 3 | 1 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.404533,
0,
0
],
[
0,
9.404533,
0
],
[
0,
0,
3.727284
]
] |
agm005266153
|
[
[
4.7022665,
4.7022665,
0
],
[
0,
0,
0
],
[
5.9889947050600005,
8.11780479494,
0
],
[
3.41553829494,
1.28672820506,
0
],
[
1.28672820506,
5.9889947050600005,
0
],
[
8.11780479494,
3.41553829494,
0
],
[
7.804220046588001,
6.302579453412,
1.863642
],
[
1.6003129534120002,
3.1019535465880006,
1.863642
],
[
3.1019535465880006,
7.804220046588001,
1.863642
],
[
6.302579453412,
1.6003129534120002,
1.863642
],
[
4.7022665,
4.7022665,
1.863642
],
[
0,
0,
1.863642
],
[
5.912893224024,
8.193906275976001,
1.863642
],
[
3.491639775976,
1.210626724024,
1.863642
],
[
1.210626724024,
5.912893224024,
1.863642
],
[
8.193906275976001,
3.491639775976,
1.863642
],
[
5.553235668505001,
6.403593542365,
0
],
[
3.8512973314950005,
3.0009394576350004,
0
],
[
0.850969168505,
7.703205957635001,
0
],
[
8.553563831495,
1.7013270423650002,
0
],
[
3.0009394576350004,
5.553235668505001,
0
],
[
6.403593542365,
3.8512973314950005,
0
],
[
1.7013270423650002,
0.850969168505,
0
],
[
7.703205957635001,
8.553563831495,
0
],
[
0,
4.7022665,
0
],
[
4.7022665,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
-3.14335091,
0,
0
],
[
0,
-3.14335091,
0
],
[
0,
0,
-5.16722366
]
] | -169.70979 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.02505967,
-0.02505967,
0
],
[
-0.02505967,
0.02505967,
0
],
[
0.02505967,
0.02505967,
0
],
[
-0.02505967,
-0.02505967,
0
],
[
-0.01192269,
0.01192269,
0
],
[
0.01192269,
-0.01192269,
0
],
[
-0.01192269,
-0.01192269,
0
],
[
0.01192269,
0.01192269,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.07516288,
-0.07516288,
0
],
[
-0.07516288,
0.07516288,
0
],
[
0.07516288,
0.07516288,
0
],
[
-0.07516288,
-0.07516288,
0
],
[
-0.00213385,
0.0370478,
0
],
[
0.00213385,
-0.0370478,
0
],
[
-0.00213385,
-0.0370478,
0
],
[
0.00213385,
0.0370478,
0
],
[
-0.0370478,
-0.00213385,
0
],
[
0.0370478,
0.00213385,
0
],
[
0.0370478,
-0.00213385,
0
],
[
-0.0370478,
0.00213385,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-0
| 0 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.39324689,
0,
0
],
[
0,
9.39324689,
0
],
[
0,
0,
3.71993101
]
] |
agm005266153
|
[
[
4.696623445,
4.696623445,
0
],
[
0,
0,
0
],
[
5.983014986377509,
8.106855348622492,
0
],
[
3.4102319036224906,
1.2863915413775096,
0
],
[
1.2863915413775096,
5.983014986377509,
0
],
[
8.106855348622492,
3.4102319036224906,
0
],
[
7.794279935230248,
6.295590399769752,
1.859965505
],
[
1.5989669547697523,
3.0976564902302477,
1.859965505
],
[
3.0976564902302477,
7.794279935230248,
1.859965505
],
[
6.295590399769752,
1.5989669547697523,
1.859965505
],
[
4.696623445,
4.696623445,
1.859965505
],
[
0,
0,
1.859965505
],
[
5.909418990926828,
8.180451344073171,
1.859965505
],
[
3.4838278990731717,
1.2127955459268283,
1.859965505
],
[
1.2127955459268283,
5.909418990926828,
1.859965505
],
[
8.180451344073171,
3.4838278990731717,
1.859965505
],
[
5.546468533788205,
6.397693866274426,
0
],
[
3.846778356211796,
2.9955530237255745,
0
],
[
0.8498450887882045,
7.692176468725575,
0
],
[
8.543401801211797,
1.7010704212744259,
0
],
[
2.9955530237255745,
5.546468533788205,
0
],
[
6.397693866274426,
3.846778356211796,
0
],
[
1.7010704212744259,
0.8498450887882045,
0
],
[
7.692176468725575,
8.543401801211797,
0
],
[
0,
4.696623445,
0
],
[
4.696623445,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
3.45885035,
0,
0
],
[
0,
3.45885035,
0
],
[
0,
0,
4.61720175
]
] | -169.711439 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.03277266,
0.03277266,
0
],
[
0.03277266,
-0.03277266,
0
],
[
-0.03277266,
-0.03277266,
0
],
[
0.03277266,
0.03277266,
0
],
[
-0.01087486,
0.01087486,
0
],
[
0.01087486,
-0.01087486,
0
],
[
-0.01087486,
-0.01087486,
0
],
[
0.01087486,
0.01087486,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0513972,
-0.0513972,
0
],
[
-0.0513972,
0.0513972,
0
],
[
0.0513972,
0.0513972,
0
],
[
-0.0513972,
-0.0513972,
0
],
[
-0.02275212,
-0.07036538,
0
],
[
0.02275212,
0.07036538,
0
],
[
-0.02275212,
0.07036538,
0
],
[
0.02275212,
-0.07036538,
0
],
[
0.07036538,
-0.02275212,
0
],
[
-0.07036538,
0.02275212,
0
],
[
-0.07036538,
-0.02275212,
0
],
[
0.07036538,
0.02275212,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-1
| 1 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.39766022,
0,
0
],
[
0,
9.39766022,
0
],
[
0,
0,
3.72568804
]
] |
agm005266153
|
[
[
4.69883011,
4.69883011,
0
],
[
0,
0,
0
],
[
5.986042854542957,
8.110447475457045,
0
],
[
3.411617365457044,
1.2872127445429564,
0
],
[
1.2872127445429564,
5.986042854542957,
0
],
[
8.110447475457045,
3.411617365457044,
0
],
[
7.79454240184028,
6.301947928159721,
1.86284402
],
[
1.6031178181597203,
3.09571229184028,
1.86284402
],
[
3.09571229184028,
7.79454240184028,
1.86284402
],
[
6.301947928159721,
1.6031178181597203,
1.86284402
],
[
4.69883011,
4.69883011,
1.86284402
],
[
0,
0,
1.86284402
],
[
5.926724447327908,
8.169765882672094,
1.86284402
],
[
3.4709357726720924,
1.2278943373279076,
1.86284402
],
[
1.2278943373279076,
5.926724447327908,
1.86284402
],
[
8.169765882672094,
3.4709357726720924,
1.86284402
],
[
5.545720371718171,
6.399114660098002,
0
],
[
3.8519398482818294,
2.9985455599019986,
0
],
[
0.8468902617181708,
7.697375669901999,
0
],
[
8.55076995828183,
1.7002845500980015,
0
],
[
2.9985455599019986,
5.545720371718171,
0
],
[
6.399114660098002,
3.8519398482818294,
0
],
[
1.7002845500980015,
0.8468902617181708,
0
],
[
7.697375669901999,
8.55076995828183,
0
],
[
0,
4.69883011,
0
],
[
4.69883011,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
0.24039229,
0,
0
],
[
0,
0.24039229,
0
],
[
0,
0,
-0.3130685
]
] | -169.716369 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00113718,
-0.00113718,
0
],
[
-0.00113718,
0.00113718,
0
],
[
0.00113718,
0.00113718,
0
],
[
-0.00113718,
-0.00113718,
0
],
[
-0.00573988,
0.00573988,
0
],
[
0.00573988,
-0.00573988,
0
],
[
-0.00573988,
-0.00573988,
0
],
[
0.00573988,
0.00573988,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.0005212,
0.0005212,
0
],
[
0.0005212,
-0.0005212,
0
],
[
-0.0005212,
-0.0005212,
0
],
[
0.0005212,
0.0005212,
0
],
[
-0.0072902,
0.00183201,
0
],
[
0.0072902,
-0.00183201,
0
],
[
-0.0072902,
-0.00183201,
0
],
[
0.0072902,
0.00183201,
0
],
[
-0.00183201,
-0.0072902,
0
],
[
0.00183201,
0.0072902,
0
],
[
0.00183201,
-0.0072902,
0
],
[
-0.00183201,
0.0072902,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-10
| 10 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.39786556,
0,
0
],
[
0,
9.39786556,
0
],
[
0,
0,
3.72577563
]
] |
agm005266153
|
[
[
4.69893278,
4.69893278,
0
],
[
0,
0,
0
],
[
5.986080329490396,
8.110718010509602,
0
],
[
3.411785230509603,
1.2871475494903963,
0
],
[
1.2871475494903963,
5.986080329490396,
0
],
[
8.110718010509602,
3.411785230509603,
0
],
[
7.794598435478971,
6.302199904521029,
1.862887815
],
[
1.603267124521029,
3.0956656554789705,
1.862887815
],
[
3.0956656554789705,
7.794598435478971,
1.862887815
],
[
6.302199904521029,
1.603267124521029,
1.862887815
],
[
4.69893278,
4.69893278,
1.862887815
],
[
0,
0,
1.862887815
],
[
5.926717959851412,
8.170080380148589,
1.862887815
],
[
3.4711476001485884,
1.2277851798514117,
1.862887815
],
[
1.2277851798514117,
5.926717959851412,
1.862887815
],
[
8.170080380148589,
3.4711476001485884,
1.862887815
],
[
5.545675580065908,
6.399286904154999,
0
],
[
3.852189979934091,
2.9985786558450007,
0
],
[
0.8467428000659087,
7.6975114358450005,
0
],
[
8.55112275993409,
1.700354124154999,
0
],
[
2.9985786558450007,
5.545675580065908,
0
],
[
6.399286904154999,
3.852189979934091,
0
],
[
1.700354124154999,
0.8467428000659087,
0
],
[
7.6975114358450005,
8.55112275993409,
0
],
[
0,
4.69893278,
0
],
[
4.69893278,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
0.13427408,
0,
0
],
[
0,
0.13427408,
0
],
[
0,
0,
-0.45056468
]
] | -169.716385 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00358221,
-0.00358221,
0
],
[
-0.00358221,
0.00358221,
0
],
[
0.00358221,
0.00358221,
0
],
[
-0.00358221,
-0.00358221,
0
],
[
-0.00609001,
0.00609001,
0
],
[
0.00609001,
-0.00609001,
0
],
[
-0.00609001,
-0.00609001,
0
],
[
0.00609001,
0.00609001,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00048609,
0.00048609,
0
],
[
0.00048609,
-0.00048609,
0
],
[
-0.00048609,
-0.00048609,
0
],
[
0.00048609,
0.00048609,
0
],
[
-0.00723552,
0.00460285,
0
],
[
0.00723552,
-0.00460285,
0
],
[
-0.00723552,
-0.00460285,
0
],
[
0.00723552,
0.00460285,
0
],
[
-0.00460285,
-0.00723552,
0
],
[
0.00460285,
0.00723552,
0
],
[
0.00460285,
-0.00723552,
0
],
[
-0.00460285,
0.00723552,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-11
| 11 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.39827623,
0,
0
],
[
0,
9.39827623,
0
],
[
0,
0,
3.72595079
]
] |
agm005266153
|
[
[
4.699138115,
4.699138115,
0
],
[
0,
0,
0
],
[
5.986155260781701,
8.111259084218299,
0
],
[
3.412120969218299,
1.2870171457817008,
0
],
[
1.2870171457817008,
5.986155260781701,
0
],
[
8.111259084218299,
3.412120969218299,
0
],
[
7.794710573463743,
6.302703771536257,
1.862975395
],
[
1.6035656565362575,
3.0955724584637427,
1.862975395
],
[
3.0955724584637427,
7.794710573463743,
1.862975395
],
[
6.302703771536257,
1.6035656565362575,
1.862975395
],
[
4.699138115,
4.699138115,
1.862975395
],
[
0,
0,
1.862975395
],
[
5.926705054747401,
8.1707092902526,
1.862975395
],
[
3.4715711752525986,
1.2275669397474014,
1.862975395
],
[
1.2275669397474014,
5.926705054747401,
1.862975395
],
[
8.1707092902526,
3.4715711752525986,
1.862975395
],
[
5.545586063085679,
6.399631389710167,
0
],
[
3.852690166914321,
2.9986448402898347,
0
],
[
0.8464479480856791,
7.697782955289834,
0
],
[
8.551828281914322,
1.7004932747101655,
0
],
[
2.9986448402898347,
5.545586063085679,
0
],
[
6.399631389710167,
3.852690166914321,
0
],
[
1.7004932747101655,
0.8464479480856791,
0
],
[
7.697782955289834,
8.551828281914322,
0
],
[
0,
4.699138115,
0
],
[
4.699138115,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
-0.04040792,
0,
0
],
[
0,
-0.04040792,
0
],
[
0,
0,
-0.69100795
]
] | -169.716405 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00894967,
-0.00894967,
0
],
[
-0.00894967,
0.00894967,
0
],
[
0.00894967,
0.00894967,
0
],
[
-0.00894967,
-0.00894967,
0
],
[
-0.00573536,
0.00573536,
0
],
[
0.00573536,
-0.00573536,
0
],
[
-0.00573536,
-0.00573536,
0
],
[
0.00573536,
0.00573536,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0012713,
-0.0012713,
0
],
[
-0.0012713,
0.0012713,
0
],
[
0.0012713,
0.0012713,
0
],
[
-0.0012713,
-0.0012713,
0
],
[
-0.00550872,
0.00959481,
0
],
[
0.00550872,
-0.00959481,
0
],
[
-0.00550872,
-0.00959481,
0
],
[
0.00550872,
0.00959481,
0
],
[
-0.00959481,
-0.00550872,
0
],
[
0.00959481,
0.00550872,
0
],
[
0.00959481,
-0.00550872,
0
],
[
-0.00959481,
0.00550872,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-12
| 12 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.39844211,
0,
0
],
[
0,
9.39844211,
0
],
[
0,
0,
3.72581982
]
] |
agm005266153
|
[
[
4.699221055,
4.699221055,
0
],
[
0,
0,
0
],
[
5.9862658978667795,
8.111397267133219,
0
],
[
3.4121762121332204,
1.2870448428667796,
0
],
[
1.2870448428667796,
5.9862658978667795,
0
],
[
8.111397267133219,
3.4121762121332204,
0
],
[
7.794677474748751,
6.302985690251249,
1.86290991
],
[
1.6037646352512493,
3.0954564197487504,
1.86290991
],
[
3.0954564197487504,
7.794677474748751,
1.86290991
],
[
6.302985690251249,
1.6037646352512493,
1.86290991
],
[
4.699221055,
4.699221055,
1.86290991
],
[
0,
0,
1.86290991
],
[
5.926692274817386,
8.170970890182613,
1.86290991
],
[
3.471749835182614,
1.2274712198173858,
1.86290991
],
[
1.2274712198173858,
5.926692274817386,
1.86290991
],
[
8.170970890182613,
3.471749835182614,
1.86290991
],
[
5.545465899073246,
6.399877049495871,
0
],
[
3.852976210926753,
2.9985650605041276,
0
],
[
0.8462448440732466,
7.697786115504128,
0
],
[
8.552197265926752,
1.7006559944958723,
0
],
[
2.9985650605041276,
5.545465899073246,
0
],
[
6.399877049495871,
3.852976210926753,
0
],
[
1.7006559944958723,
0.8462448440732466,
0
],
[
7.697786115504128,
8.552197265926752,
0
],
[
0,
4.699221055,
0
],
[
4.699221055,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
-0.04597926,
0,
0
],
[
0,
-0.04597926,
0
],
[
0,
0,
-0.57653022
]
] | -169.716438 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00664152,
-0.00664152,
0
],
[
-0.00664152,
0.00664152,
0
],
[
0.00664152,
0.00664152,
0
],
[
-0.00664152,
-0.00664152,
0
],
[
-0.0058654,
0.0058654,
0
],
[
0.0058654,
-0.0058654,
0
],
[
-0.0058654,
-0.0058654,
0
],
[
0.0058654,
0.0058654,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00120912,
-0.00120912,
0
],
[
-0.00120912,
0.00120912,
0
],
[
0.00120912,
0.00120912,
0
],
[
-0.00120912,
-0.00120912,
0
],
[
-0.00605149,
0.00773532,
0
],
[
0.00605149,
-0.00773532,
0
],
[
-0.00605149,
-0.00773532,
0
],
[
0.00605149,
0.00773532,
0
],
[
-0.00773532,
-0.00605149,
0
],
[
0.00773532,
0.00605149,
0
],
[
0.00773532,
-0.00605149,
0
],
[
-0.00773532,
0.00605149,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-13
| 13 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.39893976,
0,
0
],
[
0,
9.39893976,
0
],
[
0,
0,
3.72542692
]
] |
agm005266153
|
[
[
4.69946988,
4.69946988,
0
],
[
0,
0,
0
],
[
5.986597534578259,
8.11181210542174,
0
],
[
3.4123422254217406,
1.287127654578259,
0
],
[
1.287127654578259,
5.986597534578259,
0
],
[
8.11181210542174,
3.4123422254217406,
0
],
[
7.794578244737642,
6.303831395262357,
1.86271346
],
[
1.6043615152623576,
3.095108364737642,
1.86271346
],
[
3.095108364737642,
7.794578244737642,
1.86271346
],
[
6.303831395262357,
1.6043615152623576,
1.86271346
],
[
4.69946988,
4.69946988,
1.86271346
],
[
0,
0,
1.86271346
],
[
5.926653916470906,
8.171755723529092,
1.86271346
],
[
3.4722858435290926,
1.2271840364709072,
1.86271346
],
[
1.2271840364709072,
5.926653916470906,
1.86271346
],
[
8.171755723529092,
3.4722858435290926,
1.86271346
],
[
5.545105554733466,
6.400614157759029,
0
],
[
3.8538342052665335,
2.99832560224097,
0
],
[
0.8456356747334663,
7.69779548224097,
0
],
[
8.553304085266532,
1.7011442777590293,
0
],
[
2.99832560224097,
5.545105554733466,
0
],
[
6.400614157759029,
3.8538342052665335,
0
],
[
1.7011442777590293,
0.8456356747334663,
0
],
[
7.69779548224097,
8.553304085266532,
0
],
[
0,
4.69946988,
0
],
[
4.69946988,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
-0.03836929,
0,
0
],
[
0,
-0.03836929,
0
],
[
0,
0,
-0.2206559
]
] | -169.716517 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00056242,
-0.00056242,
0
],
[
-0.00056242,
0.00056242,
0
],
[
0.00056242,
0.00056242,
0
],
[
-0.00056242,
-0.00056242,
0
],
[
-0.00532628,
0.00532628,
0
],
[
0.00532628,
-0.00532628,
0
],
[
-0.00532628,
-0.00532628,
0
],
[
0.00532628,
0.00532628,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00218208,
-0.00218208,
0
],
[
-0.00218208,
0.00218208,
0
],
[
0.00218208,
0.00218208,
0
],
[
-0.00218208,
-0.00218208,
0
],
[
-0.00678908,
0.00227542,
0
],
[
0.00678908,
-0.00227542,
0
],
[
-0.00678908,
-0.00227542,
0
],
[
0.00678908,
0.00227542,
0
],
[
-0.00227542,
-0.00678908,
0
],
[
0.00227542,
0.00678908,
0
],
[
0.00227542,
-0.00678908,
0
],
[
-0.00227542,
0.00678908,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-14
| 14 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.39993507,
0,
0
],
[
0,
9.39993507,
0
],
[
0,
0,
3.72464111
]
] |
agm005266153
|
[
[
4.699967535,
4.699967535,
0
],
[
0,
0,
0
],
[
5.987261007027394,
8.112641597972605,
0
],
[
3.412674062972606,
1.2872934720273943,
0
],
[
1.2872934720273943,
5.987261007027394,
0
],
[
8.112641597972605,
3.412674062972606,
0
],
[
7.794379724364754,
6.3055228806352455,
1.862320555
],
[
1.6055553456352456,
3.094412189364754,
1.862320555
],
[
3.094412189364754,
7.794379724364754,
1.862320555
],
[
6.3055228806352455,
1.6055553456352456,
1.862320555
],
[
4.699967535,
4.699967535,
1.862320555
],
[
0,
0,
1.862320555
],
[
5.926577094201189,
8.17332551079881,
1.862320555
],
[
3.4733579757988102,
1.2266095592011894,
1.862320555
],
[
1.2266095592011894,
5.926577094201189,
1.862320555
],
[
8.17332551079881,
3.4733579757988102,
1.862320555
],
[
5.544384664193306,
6.402088507608707,
0
],
[
3.8555504058066936,
2.9978465623912935,
0
],
[
0.844417129193306,
7.6978140973912925,
0
],
[
8.555517940806695,
1.7021209726087063,
0
],
[
2.9978465623912935,
5.544384664193306,
0
],
[
6.402088507608707,
3.8555504058066936,
0
],
[
1.7021209726087063,
0.844417129193306,
0
],
[
7.6978140973912925,
8.555517940806695,
0
],
[
0,
4.699967535,
0
],
[
4.699967535,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
-0.01585193,
0,
0
],
[
0,
-0.01585193,
0
],
[
0,
0,
0.47316748
]
] | -169.716599 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01074652,
0.01074652,
0
],
[
0.01074652,
-0.01074652,
0
],
[
-0.01074652,
-0.01074652,
0
],
[
0.01074652,
0.01074652,
0
],
[
-0.00516812,
0.00516812,
0
],
[
0.00516812,
-0.00516812,
0
],
[
-0.00516812,
-0.00516812,
0
],
[
0.00516812,
0.00516812,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00459292,
-0.00459292,
0
],
[
-0.00459292,
0.00459292,
0
],
[
0.00459292,
0.00459292,
0
],
[
-0.00459292,
-0.00459292,
0
],
[
-0.00799483,
-0.00829123,
0
],
[
0.00799483,
0.00829123,
0
],
[
-0.00799483,
0.00829123,
0
],
[
0.00799483,
-0.00829123,
0
],
[
0.00829123,
-0.00799483,
0
],
[
-0.00829123,
0.00799483,
0
],
[
-0.00829123,
-0.00799483,
0
],
[
0.00829123,
0.00799483,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-15
| 15 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.40016643,
0,
0
],
[
0,
9.40016643,
0
],
[
0,
0,
3.72445845
]
] |
agm005266153
|
[
[
4.700083215,
4.700083215,
0
],
[
0,
0,
0
],
[
5.98741523322069,
8.11283441177931,
0
],
[
3.4127511967793103,
1.28733201822069,
0
],
[
1.28733201822069,
5.98741523322069,
0
],
[
8.11283441177931,
3.4127511967793103,
0
],
[
7.794333554719828,
6.3059160902801725,
1.862229225
],
[
1.605832875280172,
3.0942503397198284,
1.862229225
],
[
3.0942503397198284,
7.794333554719828,
1.862229225
],
[
6.3059160902801725,
1.605832875280172,
1.862229225
],
[
4.700083215,
4.700083215,
1.862229225
],
[
0,
0,
1.862229225
],
[
5.926559213764521,
8.17369043123548,
1.862229225
],
[
3.4736072162354805,
1.2264759987645197,
1.862229225
],
[
1.2264759987645197,
5.926559213764521,
1.862229225
],
[
8.17369043123548,
3.4736072162354805,
1.862229225
],
[
5.544217126395693,
6.40243126508189,
0
],
[
3.8559493036043078,
2.9977351649181108,
0
],
[
0.8441339113956927,
7.697818379918111,
0
],
[
8.556032518604308,
1.7023480500818895,
0
],
[
2.9977351649181108,
5.544217126395693,
0
],
[
6.40243126508189,
3.8559493036043078,
0
],
[
1.7023480500818895,
0.8441339113956927,
0
],
[
7.697818379918111,
8.556032518604308,
0
],
[
0,
4.700083215,
0
],
[
4.700083215,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
-0.02115732,
0,
0
],
[
0,
-0.02115732,
0
],
[
0,
0,
0.64553532
]
] | -169.716601 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01389284,
0.01389284,
0
],
[
0.01389284,
-0.01389284,
0
],
[
-0.01389284,
-0.01389284,
0
],
[
0.01389284,
0.01389284,
0
],
[
-0.00477193,
0.00477193,
0
],
[
0.00477193,
-0.00477193,
0
],
[
-0.00477193,
-0.00477193,
0
],
[
0.00477193,
0.00477193,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00546175,
-0.00546175,
0
],
[
-0.00546175,
0.00546175,
0
],
[
0.00546175,
0.00546175,
0
],
[
-0.00546175,
-0.00546175,
0
],
[
-0.00755233,
-0.01094917,
0
],
[
0.00755233,
0.01094917,
0
],
[
-0.00755233,
0.01094917,
0
],
[
0.00755233,
-0.01094917,
0
],
[
0.01094917,
-0.00755233,
0
],
[
-0.01094917,
0.00755233,
0
],
[
-0.01094917,
-0.00755233,
0
],
[
0.01094917,
0.00755233,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-16
| 16 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.40036894,
0,
0
],
[
0,
9.40036894,
0
],
[
0,
0,
3.72440562
]
] |
agm005266153
|
[
[
4.70018447,
4.70018447,
0
],
[
0,
0,
0
],
[
5.987466856481266,
8.113086553518734,
0
],
[
3.4129020835187336,
1.2872823864812664,
0
],
[
1.2872823864812664,
5.987466856481266,
0
],
[
8.113086553518734,
3.4129020835187336,
0
],
[
7.7942547101992,
6.3062986998007995,
1.86220281
],
[
1.6061142298007993,
3.0940702401992004,
1.86220281
],
[
3.0940702401992004,
7.7942547101992,
1.86220281
],
[
6.3062986998007995,
1.6061142298007993,
1.86220281
],
[
4.70018447,
4.70018447,
1.86220281
],
[
0,
0,
1.86220281
],
[
5.9265698564326055,
8.173983553567394,
1.86220281
],
[
3.4737990835673944,
1.2263853864326053,
1.86220281
],
[
1.2263853864326053,
5.9265698564326055,
1.86220281
],
[
8.173983553567394,
3.4737990835673944,
1.86220281
],
[
5.544012536054055,
6.402672786232709,
0
],
[
3.8563564039459455,
2.99769615376729,
0
],
[
0.8438280660540548,
7.697880623767291,
0
],
[
8.556540873945945,
1.7024883162327098,
0
],
[
2.99769615376729,
5.544012536054055,
0
],
[
6.402672786232709,
3.8563564039459455,
0
],
[
1.7024883162327098,
0.8438280660540548,
0
],
[
7.697880623767291,
8.556540873945945,
0
],
[
0,
4.70018447,
0
],
[
4.70018447,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
-0.05223824,
0,
0
],
[
0,
-0.05223824,
0
],
[
0,
0,
0.68036558
]
] | -169.716622 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01278057,
0.01278057,
0
],
[
0.01278057,
-0.01278057,
0
],
[
-0.01278057,
-0.01278057,
0
],
[
0.01278057,
0.01278057,
0
],
[
-0.00443938,
0.00443938,
0
],
[
0.00443938,
-0.00443938,
0
],
[
-0.00443938,
-0.00443938,
0
],
[
0.00443938,
0.00443938,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00586823,
-0.00586823,
0
],
[
-0.00586823,
0.00586823,
0
],
[
0.00586823,
0.00586823,
0
],
[
-0.00586823,
-0.00586823,
0
],
[
-0.00668696,
-0.009215,
0
],
[
0.00668696,
0.009215,
0
],
[
-0.00668696,
0.009215,
0
],
[
0.00668696,
-0.009215,
0
],
[
0.009215,
-0.00668696,
0
],
[
-0.009215,
0.00668696,
0
],
[
-0.009215,
-0.00668696,
0
],
[
0.009215,
0.00668696,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-17
| 17 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.40097647,
0,
0
],
[
0,
9.40097647,
0
],
[
0,
0,
3.72424712
]
] |
agm005266153
|
[
[
4.700488235,
4.700488235,
0
],
[
0,
0,
0
],
[
5.9876215182435795,
8.11384318675642,
0
],
[
3.413354951756421,
1.2871332832435796,
0
],
[
1.2871332832435796,
5.9876215182435795,
0
],
[
8.11384318675642,
3.413354951756421,
0
],
[
7.794018018836903,
6.307446686163097,
1.86212356
],
[
1.6069584511630968,
3.093529783836903,
1.86212356
],
[
3.093529783836903,
7.794018018836903,
1.86212356
],
[
6.307446686163097,
1.6069584511630968,
1.86212356
],
[
4.700488235,
4.700488235,
1.86212356
],
[
0,
0,
1.86212356
],
[
5.926601660172103,
8.174863044827896,
1.86212356
],
[
3.4743748098278964,
1.2261134251721035,
1.86212356
],
[
1.2261134251721035,
5.926601660172103,
1.86212356
],
[
8.174863044827896,
3.4743748098278964,
1.86212356
],
[
5.543398775272669,
6.403397564484623,
0
],
[
3.8575776947273304,
2.9975789055153776,
0
],
[
0.8429105402726693,
7.698067140515377,
0
],
[
8.55806592972733,
1.7029093294846225,
0
],
[
2.9975789055153776,
5.543398775272669,
0
],
[
6.403397564484623,
3.8575776947273304,
0
],
[
1.7029093294846225,
0.8429105402726693,
0
],
[
7.698067140515377,
8.55806592972733,
0
],
[
0,
4.700488235,
0
],
[
4.700488235,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
-0.163364,
0,
0
],
[
0,
-0.163364,
0
],
[
0,
0,
0.78346832
]
] | -169.716673 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00935833,
0.00935833,
0
],
[
0.00935833,
-0.00935833,
0
],
[
-0.00935833,
-0.00935833,
0
],
[
0.00935833,
0.00935833,
0
],
[
-0.00467244,
0.00467244,
0
],
[
0.00467244,
-0.00467244,
0
],
[
-0.00467244,
-0.00467244,
0
],
[
0.00467244,
0.00467244,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0074246,
-0.0074246,
0
],
[
-0.0074246,
0.0074246,
0
],
[
0.0074246,
0.0074246,
0
],
[
-0.0074246,
-0.0074246,
0
],
[
-0.00541252,
-0.00474112,
0
],
[
0.00541252,
0.00474112,
0
],
[
-0.00541252,
0.00474112,
0
],
[
0.00541252,
-0.00474112,
0
],
[
0.00474112,
-0.00541252,
0
],
[
-0.00474112,
0.00541252,
0
],
[
-0.00474112,
-0.00541252,
0
],
[
0.00474112,
0.00541252,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-18
| 18 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.40219154,
0,
0
],
[
0,
9.40219154,
0
],
[
0,
0,
3.72393012
]
] |
agm005266153
|
[
[
4.70109577,
4.70109577,
0
],
[
0,
0,
0
],
[
5.987930852086378,
8.115356457913622,
0
],
[
3.4142606879136226,
1.2868350820863776,
0
],
[
1.2868350820863776,
5.987930852086378,
0
],
[
8.115356457913622,
3.4142606879136226,
0
],
[
7.79354463937275,
6.309742670627251,
1.86196506
],
[
1.6086469006272506,
3.0924488693727494,
1.86196506
],
[
3.0924488693727494,
7.79354463937275,
1.86196506
],
[
6.309742670627251,
1.6086469006272506,
1.86196506
],
[
4.70109577,
4.70109577,
1.86196506
],
[
0,
0,
1.86196506
],
[
5.9266651377706685,
8.176622172229331,
1.86196506
],
[
3.475526402229332,
1.2255693677706685,
1.86196506
],
[
1.2255693677706685,
5.9266651377706685,
1.86196506
],
[
8.176622172229331,
3.475526402229332,
1.86196506
],
[
5.542170976714754,
6.404847060339251,
0
],
[
3.860020563285246,
2.99734447966075,
0
],
[
0.8410752067147542,
7.69844024966075,
0
],
[
8.561116333285247,
1.7037512903392509,
0
],
[
2.99734447966075,
5.542170976714754,
0
],
[
6.404847060339251,
3.860020563285246,
0
],
[
1.7037512903392509,
0.8410752067147542,
0
],
[
7.69844024966075,
8.561116333285247,
0
],
[
0,
4.70109577,
0
],
[
4.70109577,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
-0.39060066,
0,
0
],
[
0,
-0.39060066,
0
],
[
0,
0,
0.98772948
]
] | -169.716708 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00268957,
0.00268957,
0
],
[
0.00268957,
-0.00268957,
0
],
[
-0.00268957,
-0.00268957,
0
],
[
0.00268957,
0.00268957,
0
],
[
-0.00373353,
0.00373353,
0
],
[
0.00373353,
-0.00373353,
0
],
[
-0.00373353,
-0.00373353,
0
],
[
0.00373353,
0.00373353,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01053721,
-0.01053721,
0
],
[
-0.01053721,
0.01053721,
0
],
[
0.01053721,
0.01053721,
0
],
[
-0.01053721,
-0.01053721,
0
],
[
-0.00113929,
0.00460657,
0
],
[
0.00113929,
-0.00460657,
0
],
[
-0.00113929,
-0.00460657,
0
],
[
0.00113929,
0.00460657,
0
],
[
-0.00460657,
-0.00113929,
0
],
[
0.00460657,
0.00113929,
0
],
[
0.00460657,
-0.00113929,
0
],
[
-0.00460657,
0.00113929,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-19
| 19 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.39703326,
0,
0
],
[
0,
9.39703326,
0
],
[
0,
0,
3.72239786
]
] |
agm005266153
|
[
[
4.69851663,
4.69851663,
0
],
[
0,
0,
0
],
[
5.985020945362606,
8.110528944637394,
0
],
[
3.4120123146373937,
1.2865043153626063,
0
],
[
1.2865043153626063,
5.985020945362606,
0
],
[
8.110528944637394,
3.4120123146373937,
0
],
[
7.797614784854339,
6.297935105145662,
1.86119893
],
[
1.5994184751456613,
3.0990981548543393,
1.86119893
],
[
3.0990981548543393,
7.797614784854339,
1.86119893
],
[
6.297935105145662,
1.5994184751456613,
1.86119893
],
[
4.69851663,
4.69851663,
1.86119893
],
[
0,
0,
1.86119893
],
[
5.910584131829836,
8.184965758170165,
1.86119893
],
[
3.4864491281701646,
1.2120675018298357,
1.86119893
],
[
1.2120675018298357,
5.910584131829836,
1.86119893
],
[
8.184965758170165,
3.4864491281701646,
1.86119893
],
[
5.5487388680993,
6.399672931468045,
0
],
[
3.8482943919007004,
2.9973603285319554,
0
],
[
0.8502222380992999,
7.695876958531956,
0
],
[
8.5468110219007,
1.7011563014680446,
0
],
[
2.9973603285319554,
5.5487388680993,
0
],
[
6.399672931468045,
3.8482943919007004,
0
],
[
1.7011563014680446,
0.8502222380992999,
0
],
[
7.695876958531956,
8.5468110219007,
0
],
[
0,
4.69851663,
0
],
[
4.69851663,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
1.21729416,
0,
0
],
[
0,
1.21729416,
0
],
[
0,
0,
1.30332906
]
] | -169.712003 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01361159,
0.01361159,
0
],
[
0.01361159,
-0.01361159,
0
],
[
-0.01361159,
-0.01361159,
0
],
[
0.01361159,
0.01361159,
0
],
[
-0.01115491,
0.01115491,
0
],
[
0.01115491,
-0.01115491,
0
],
[
-0.01115491,
-0.01115491,
0
],
[
0.01115491,
0.01115491,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.05908067,
-0.05908067,
0
],
[
-0.05908067,
0.05908067,
0
],
[
0.05908067,
0.05908067,
0
],
[
-0.05908067,
-0.05908067,
0
],
[
-0.01578665,
-0.03373768,
0
],
[
0.01578665,
0.03373768,
0
],
[
-0.01578665,
0.03373768,
0
],
[
0.01578665,
-0.03373768,
0
],
[
0.03373768,
-0.01578665,
0
],
[
-0.03373768,
0.01578665,
0
],
[
-0.03373768,
-0.01578665,
0
],
[
0.03373768,
0.01578665,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-2
| 2 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.40193797,
0,
0
],
[
0,
9.40193797,
0
],
[
0,
0,
3.72435888
]
] |
agm005266153
|
[
[
4.700968985,
4.700968985,
0
],
[
0,
0,
0
],
[
5.987633880190609,
8.11527307480939,
0
],
[
3.414304089809391,
1.2866648951906092,
0
],
[
1.2866648951906092,
5.987633880190609,
0
],
[
8.11527307480939,
3.414304089809391,
0
],
[
7.792984043135761,
6.3099229118642395,
1.86217944
],
[
1.608953926864239,
3.092015058135761,
1.86217944
],
[
3.092015058135761,
7.792984043135761,
1.86217944
],
[
6.3099229118642395,
1.608953926864239,
1.86217944
],
[
4.700968985,
4.700968985,
1.86217944
],
[
0,
0,
1.86217944
],
[
5.926546668618128,
8.176360286381874,
1.86217944
],
[
3.475391301381872,
1.2255776836181282,
1.86217944
],
[
1.2255776836181282,
5.926546668618128,
1.86217944
],
[
8.176360286381874,
3.475391301381872,
1.86217944
],
[
5.5416248407891295,
6.40487280136513,
0
],
[
3.8603131292108714,
2.9970651686348706,
0
],
[
0.8406558557891288,
7.698034153634871,
0
],
[
8.56128211421087,
1.70390381636513,
0
],
[
2.9970651686348706,
5.5416248407891295,
0
],
[
6.40487280136513,
3.8603131292108714,
0
],
[
1.70390381636513,
0.8406558557891288,
0
],
[
7.698034153634871,
8.56128211421087,
0
],
[
0,
4.700968985,
0
],
[
4.700968985,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
-0.30031024,
0,
0
],
[
0,
-0.30031024,
0
],
[
0,
0,
0.61216627
]
] | -169.716755 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00043314,
0.00043314,
0
],
[
0.00043314,
-0.00043314,
0
],
[
-0.00043314,
-0.00043314,
0
],
[
0.00043314,
0.00043314,
0
],
[
-0.00310119,
0.00310119,
0
],
[
0.00310119,
-0.00310119,
0
],
[
-0.00310119,
-0.00310119,
0
],
[
0.00310119,
0.00310119,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01070804,
-0.01070804,
0
],
[
-0.01070804,
0.01070804,
0
],
[
0.01070804,
0.01070804,
0
],
[
-0.01070804,
-0.01070804,
0
],
[
-0.00054279,
0.00353786,
0
],
[
0.00054279,
-0.00353786,
0
],
[
-0.00054279,
-0.00353786,
0
],
[
0.00054279,
0.00353786,
0
],
[
-0.00353786,
-0.00054279,
0
],
[
0.00353786,
0.00054279,
0
],
[
0.00353786,
-0.00054279,
0
],
[
-0.00353786,
0.00054279,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-20
| 20 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.40160337,
0,
0
],
[
0,
9.40160337,
0
],
[
0,
0,
3.72492467
]
] |
agm005266153
|
[
[
4.700801685,
4.700801685,
0
],
[
0,
0,
0
],
[
5.987241877323839,
8.11516317767616,
0
],
[
3.41436149267616,
1.28644019232384,
0
],
[
1.28644019232384,
5.987241877323839,
0
],
[
8.11516317767616,
3.41436149267616,
0
],
[
7.792244238374029,
6.310160816625971,
1.862462335
],
[
1.6093591316259714,
3.0914425533740286,
1.862462335
],
[
3.0914425533740286,
7.792244238374029,
1.862462335
],
[
6.310160816625971,
1.6093591316259714,
1.862462335
],
[
4.700801685,
4.700801685,
1.862462335
],
[
0,
0,
1.862462335
],
[
5.926390281559616,
8.176014773440384,
1.862462335
],
[
3.475213088440384,
1.225588596559616,
1.862462335
],
[
1.225588596559616,
5.926390281559616,
1.862462335
],
[
8.176014773440384,
3.475213088440384,
1.862462335
],
[
5.540904141910303,
6.404906696795585,
0
],
[
3.860699228089697,
2.9966966732044154,
0
],
[
0.8401024569103032,
7.697498358204415,
0
],
[
8.561500913089697,
1.7041050117955845,
0
],
[
2.9966966732044154,
5.540904141910303,
0
],
[
6.404906696795585,
3.860699228089697,
0
],
[
1.7041050117955845,
0.8401024569103032,
0
],
[
7.697498358204415,
8.561500913089697,
0
],
[
0,
4.700801685,
0
],
[
4.700801685,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
-0.17713296,
0,
0
],
[
0,
-0.17713296,
0
],
[
0,
0,
0.12337733
]
] | -169.716798 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0017697,
-0.0017697,
0
],
[
-0.0017697,
0.0017697,
0
],
[
0.0017697,
0.0017697,
0
],
[
-0.0017697,
-0.0017697,
0
],
[
-0.00290166,
0.00290166,
0
],
[
0.00290166,
-0.00290166,
0
],
[
-0.00290166,
-0.00290166,
0
],
[
0.00290166,
0.00290166,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01082613,
-0.01082613,
0
],
[
-0.01082613,
0.01082613,
0
],
[
0.01082613,
0.01082613,
0
],
[
-0.01082613,
-0.01082613,
0
],
[
-0.00048422,
0.00262921,
0
],
[
0.00048422,
-0.00262921,
0
],
[
-0.00048422,
-0.00262921,
0
],
[
0.00048422,
0.00262921,
0
],
[
-0.00262921,
-0.00048422,
0
],
[
0.00262921,
0.00048422,
0
],
[
0.00262921,
-0.00048422,
0
],
[
-0.00262921,
0.00048422,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-21
| 21 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.40093416,
0,
0
],
[
0,
9.40093416,
0
],
[
0,
0,
3.72605624
]
] |
agm005266153
|
[
[
4.70046708,
4.70046708,
0
],
[
0,
0,
0
],
[
5.986457997436332,
8.114943242563667,
0
],
[
3.414476162563668,
1.285990917436332,
0
],
[
1.285990917436332,
5.986457997436332,
0
],
[
8.114943242563667,
3.414476162563668,
0
],
[
7.790764719317184,
6.3106365206828166,
1.86302812
],
[
1.610169440682816,
3.090297639317184,
1.86302812
],
[
3.090297639317184,
7.790764719317184,
1.86302812
],
[
6.3106365206828166,
1.610169440682816,
1.86302812
],
[
4.70046708,
4.70046708,
1.86302812
],
[
0,
0,
1.86302812
],
[
5.926077583504143,
8.175323656495857,
1.86302812
],
[
3.4748565764958577,
1.2256105035041425,
1.86302812
],
[
1.2256105035041425,
5.926077583504143,
1.86302812
],
[
8.175323656495857,
3.4748565764958577,
1.86302812
],
[
5.539462944052701,
6.404974424931709,
0
],
[
3.8614712159472986,
2.995959735068292,
0
],
[
0.8389958640527017,
7.696426815068292,
0
],
[
8.561938295947298,
1.7045073449317079,
0
],
[
2.995959735068292,
5.539462944052701,
0
],
[
6.404974424931709,
3.8614712159472986,
0
],
[
1.7045073449317079,
0.8389958640527017,
0
],
[
7.696426815068292,
8.561938295947298,
0
],
[
0,
4.70046708,
0
],
[
4.70046708,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
0.05987773,
0,
0
],
[
0,
0.05987773,
0
],
[
0,
0,
-0.85172497
]
] | -169.716817 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00599107,
-0.00599107,
0
],
[
-0.00599107,
0.00599107,
0
],
[
0.00599107,
0.00599107,
0
],
[
-0.00599107,
-0.00599107,
0
],
[
-0.00286505,
0.00286505,
0
],
[
0.00286505,
-0.00286505,
0
],
[
-0.00286505,
-0.00286505,
0
],
[
0.00286505,
0.00286505,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01126103,
-0.01126103,
0
],
[
-0.01126103,
0.01126103,
0
],
[
0.01126103,
0.01126103,
0
],
[
-0.01126103,
-0.01126103,
0
],
[
-0.0007713,
0.00079711,
0
],
[
0.0007713,
-0.00079711,
0
],
[
-0.0007713,
-0.00079711,
0
],
[
0.0007713,
0.00079711,
0
],
[
-0.00079711,
-0.0007713,
0
],
[
0.00079711,
0.0007713,
0
],
[
0.00079711,
-0.0007713,
0
],
[
-0.00079711,
0.0007713,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-22
| 22 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.40118007,
0,
0
],
[
0,
9.40118007,
0
],
[
0,
0,
3.72564043
]
] |
agm005266153
|
[
[
4.700590035,
4.700590035,
0
],
[
0,
0,
0
],
[
5.986746019933956,
8.115024085066045,
0
],
[
3.414434050066045,
1.2861559849339552,
0
],
[
1.2861559849339552,
5.986746019933956,
0
],
[
8.115024085066045,
3.414434050066045,
0
],
[
7.7913084571139,
6.3104616478861,
1.862820215
],
[
1.6098716128861008,
3.0907184221138992,
1.862820215
],
[
3.0907184221138992,
7.7913084571139,
1.862820215
],
[
6.3104616478861,
1.6098716128861008,
1.862820215
],
[
4.700590035,
4.700590035,
1.862820215
],
[
0,
0,
1.862820215
],
[
5.9261924550322815,
8.17557764996772,
1.862820215
],
[
3.474987614967719,
1.225602420032281,
1.862820215
],
[
1.225602420032281,
5.9261924550322815,
1.862820215
],
[
8.17557764996772,
3.474987614967719,
1.862820215
],
[
5.539992541827485,
6.404949524344846,
0
],
[
3.861187528172515,
2.9962305456551546,
0
],
[
0.8394025068274852,
7.696820580655155,
0
],
[
8.561777563172516,
1.7043594893448457,
0
],
[
2.9962305456551546,
5.539992541827485,
0
],
[
6.404949524344846,
3.861187528172515,
0
],
[
1.7043594893448457,
0.8394025068274852,
0
],
[
7.696820580655155,
8.561777563172516,
0
],
[
0,
4.700590035,
0
],
[
4.700590035,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
-0.00546629,
0,
0
],
[
0,
-0.00546629,
0
],
[
0,
0,
-0.49218799
]
] | -169.71682 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00350948,
-0.00350948,
0
],
[
-0.00350948,
0.00350948,
0
],
[
0.00350948,
0.00350948,
0
],
[
-0.00350948,
-0.00350948,
0
],
[
-0.00322003,
0.00322003,
0
],
[
0.00322003,
-0.00322003,
0
],
[
-0.00322003,
-0.00322003,
0
],
[
0.00322003,
0.00322003,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01077424,
-0.01077424,
0
],
[
-0.01077424,
0.01077424,
0
],
[
0.01077424,
0.01077424,
0
],
[
-0.01077424,
-0.01077424,
0
],
[
-0.00004661,
0.00185012,
0
],
[
0.00004661,
-0.00185012,
0
],
[
-0.00004661,
-0.00185012,
0
],
[
0.00004661,
0.00185012,
0
],
[
-0.00185012,
-0.00004661,
0
],
[
0.00185012,
0.00004661,
0
],
[
0.00185012,
-0.00004661,
0
],
[
-0.00185012,
0.00004661,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-23
| 23 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.40100838,
0,
0
],
[
0,
9.40100838,
0
],
[
0,
0,
3.72552174
]
] |
agm005266153
|
[
[
4.70050419,
4.70050419,
0
],
[
0,
0,
0
],
[
5.986645335308163,
8.114867234691838,
0
],
[
3.414363044691837,
1.286141145308163,
0
],
[
1.286141145308163,
5.986645335308163,
0
],
[
8.114867234691838,
3.414363044691837,
0
],
[
7.790857156411282,
6.3106554135887185,
1.86276087
],
[
1.610151223588718,
3.0903529664112823,
1.86276087
],
[
3.0903529664112823,
7.790857156411282,
1.86276087
],
[
6.3106554135887185,
1.610151223588718,
1.86276087
],
[
4.70050419,
4.70050419,
1.86276087
],
[
0,
0,
1.86276087
],
[
5.926400853306609,
8.175111716693392,
1.86276087
],
[
3.474607526693391,
1.225896663306609,
1.86276087
],
[
1.225896663306609,
5.926400853306609,
1.86276087
],
[
8.175111716693392,
3.474607526693391,
1.86276087
],
[
5.53963866804922,
6.405008258154252,
0
],
[
3.8613697119507813,
2.9960001218457473,
0
],
[
0.8391344780492189,
7.696504311845748,
0
],
[
8.561873901950781,
1.7045040681542527,
0
],
[
2.9960001218457473,
5.53963866804922,
0
],
[
6.405008258154252,
3.8613697119507813,
0
],
[
1.7045040681542527,
0.8391344780492189,
0
],
[
7.696504311845748,
8.561873901950781,
0
],
[
0,
4.70050419,
0
],
[
4.70050419,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
0.12934729,
0,
0
],
[
0,
0.12934729,
0
],
[
0,
0,
-0.27211938
]
] | -169.716858 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00241234,
-0.00241234,
0
],
[
-0.00241234,
0.00241234,
0
],
[
0.00241234,
0.00241234,
0
],
[
-0.00241234,
-0.00241234,
0
],
[
-0.00300506,
0.00300506,
0
],
[
0.00300506,
-0.00300506,
0
],
[
-0.00300506,
-0.00300506,
0
],
[
0.00300506,
0.00300506,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00989291,
-0.00989291,
0
],
[
-0.00989291,
0.00989291,
0
],
[
0.00989291,
0.00989291,
0
],
[
-0.00989291,
-0.00989291,
0
],
[
-0.00217209,
-0.00245811,
0
],
[
0.00217209,
0.00245811,
0
],
[
-0.00217209,
0.00245811,
0
],
[
0.00217209,
-0.00245811,
0
],
[
0.00245811,
-0.00217209,
0
],
[
-0.00245811,
0.00217209,
0
],
[
-0.00245811,
-0.00217209,
0
],
[
0.00245811,
0.00217209,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-24
| 24 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.40049331,
0,
0
],
[
0,
9.40049331,
0
],
[
0,
0,
3.72516568
]
] |
agm005266153
|
[
[
4.700246655,
4.700246655,
0
],
[
0,
0,
0
],
[
5.986343279535329,
8.114396685464671,
0
],
[
3.414150030464671,
1.2860966245353291,
0
],
[
1.2860966245353291,
5.986343279535329,
0
],
[
8.114396685464671,
3.414150030464671,
0
],
[
7.7895035100347005,
6.311236454965299,
1.86258284
],
[
1.610989799965299,
3.089256855034701,
1.86258284
],
[
3.089256855034701,
7.7895035100347005,
1.86258284
],
[
6.311236454965299,
1.610989799965299,
1.86258284
],
[
4.700246655,
4.700246655,
1.86258284
],
[
0,
0,
1.86258284
],
[
5.9270257907294965,
8.173714174270504,
1.86258284
],
[
3.4734675192705033,
1.2267791357294968,
1.86258284
],
[
1.2267791357294968,
5.9270257907294965,
1.86258284
],
[
8.173714174270504,
3.4734675192705033,
1.86258284
],
[
5.538576914084881,
6.405184233065975,
0
],
[
3.861916395915119,
2.995309076934026,
0
],
[
0.8383302590848809,
7.695555731934025,
0
],
[
8.56216305091512,
1.7049375780659743,
0
],
[
2.995309076934026,
5.538576914084881,
0
],
[
6.405184233065975,
3.861916395915119,
0
],
[
1.7049375780659743,
0.8383302590848809,
0
],
[
7.695555731934025,
8.56216305091512,
0
],
[
0,
4.700246655,
0
],
[
4.700246655,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
0.5757185,
0,
0
],
[
0,
0.5757185,
0
],
[
0,
0,
0.36611496
]
] | -169.716905 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00409262,
0.00409262,
0
],
[
0.00409262,
-0.00409262,
0
],
[
-0.00409262,
-0.00409262,
0
],
[
0.00409262,
0.00409262,
0
],
[
-0.00199545,
0.00199545,
0
],
[
0.00199545,
-0.00199545,
0
],
[
-0.00199545,
-0.00199545,
0
],
[
0.00199545,
0.00199545,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0055752,
-0.0055752,
0
],
[
-0.0055752,
0.0055752,
0
],
[
0.0055752,
0.0055752,
0
],
[
-0.0055752,
-0.0055752,
0
],
[
-0.00446854,
-0.0152303,
0
],
[
0.00446854,
0.0152303,
0
],
[
-0.00446854,
0.0152303,
0
],
[
0.00446854,
-0.0152303,
0
],
[
0.0152303,
-0.00446854,
0
],
[
-0.0152303,
0.00446854,
0
],
[
-0.0152303,
-0.00446854,
0
],
[
0.0152303,
0.00446854,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-25
| 25 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.40064976,
0,
0
],
[
0,
9.40064976,
0
],
[
0,
0,
3.72516424
]
] |
agm005266153
|
[
[
4.70032488,
4.70032488,
0
],
[
0,
0,
0
],
[
5.986423731386203,
8.114550908613797,
0
],
[
3.414226028613797,
1.286098851386203,
0
],
[
1.286098851386203,
5.986423731386203,
0
],
[
8.114550908613797,
3.414226028613797,
0
],
[
7.789454066366568,
6.311520573633432,
1.86258212
],
[
1.611195693633432,
3.0891291863665677,
1.86258212
],
[
3.0891291863665677,
7.789454066366568,
1.86258212
],
[
6.311520573633432,
1.611195693633432,
1.86258212
],
[
4.70032488,
4.70032488,
1.86258212
],
[
0,
0,
1.86258212
],
[
5.927328520806413,
8.173646119193588,
1.86258212
],
[
3.473321239193587,
1.2270036408064127,
1.86258212
],
[
1.2270036408064127,
5.927328520806413,
1.86258212
],
[
8.173646119193588,
3.473321239193587,
1.86258212
],
[
5.538506083933608,
6.4052972253468,
0
],
[
3.8621436760663923,
2.9953525346532,
0
],
[
0.8381812039336081,
7.6956774146532005,
0
],
[
8.562468556066392,
1.7049723453468,
0
],
[
2.9953525346532,
5.538506083933608,
0
],
[
6.4052972253468,
3.8621436760663923,
0
],
[
1.7049723453468,
0.8381812039336081,
0
],
[
7.6956774146532005,
8.562468556066392,
0
],
[
0,
4.70032488,
0
],
[
4.70032488,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
0.51429205,
0,
0
],
[
0,
0.51429205,
0
],
[
0,
0,
0.38043443
]
] | -169.716926 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00319082,
0.00319082,
0
],
[
0.00319082,
-0.00319082,
0
],
[
-0.00319082,
-0.00319082,
0
],
[
0.00319082,
0.00319082,
0
],
[
-0.00187732,
0.00187732,
0
],
[
0.00187732,
-0.00187732,
0
],
[
-0.00187732,
-0.00187732,
0
],
[
0.00187732,
0.00187732,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00397587,
-0.00397587,
0
],
[
-0.00397587,
0.00397587,
0
],
[
0.00397587,
0.00397587,
0
],
[
-0.00397587,
-0.00397587,
0
],
[
-0.00367337,
-0.01338321,
0
],
[
0.00367337,
0.01338321,
0
],
[
-0.00367337,
0.01338321,
0
],
[
0.00367337,
-0.01338321,
0
],
[
0.01338321,
-0.00367337,
0
],
[
-0.01338321,
0.00367337,
0
],
[
-0.01338321,
-0.00367337,
0
],
[
0.01338321,
0.00367337,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-26
| 26 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.4011191,
0,
0
],
[
0,
9.4011191,
0
],
[
0,
0,
3.72515992
]
] |
agm005266153
|
[
[
4.70055955,
4.70055955,
0
],
[
0,
0,
0
],
[
5.986665076740896,
8.115013573259105,
0
],
[
3.4144540232591054,
1.286105526740895,
0
],
[
1.286105526740895,
5.986665076740896,
0
],
[
8.115013573259105,
3.4144540232591054,
0
],
[
7.789305785323382,
6.312372864676619,
1.86257996
],
[
1.6118133146766191,
3.0887462353233808,
1.86257996
],
[
3.0887462353233808,
7.789305785323382,
1.86257996
],
[
6.312372864676619,
1.6118133146766191,
1.86257996
],
[
4.70055955,
4.70055955,
1.86257996
],
[
0,
0,
1.86257996
],
[
5.928236745489631,
8.17344190451037,
1.86257996
],
[
3.4728823545103693,
1.227677195489631,
1.86257996
],
[
1.227677195489631,
5.928236745489631,
1.86257996
],
[
8.17344190451037,
3.4728823545103693,
1.86257996
],
[
5.538293555034573,
6.405636102641023,
0
],
[
3.8628255449654274,
2.995482997358977,
0
],
[
0.8377340050345732,
7.696042547358978,
0
],
[
8.563385094965428,
1.7050765526410232,
0
],
[
2.995482997358977,
5.538293555034573,
0
],
[
6.405636102641023,
3.8628255449654274,
0
],
[
1.7050765526410232,
0.8377340050345732,
0
],
[
7.696042547358978,
8.563385094965428,
0
],
[
0,
4.70055955,
0
],
[
4.70055955,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
0.3252146,
0,
0
],
[
0,
0.3252146,
0
],
[
0,
0,
0.40559956
]
] | -169.716972 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00015955,
-0.00015955,
0
],
[
-0.00015955,
0.00015955,
0
],
[
0.00015955,
0.00015955,
0
],
[
-0.00015955,
-0.00015955,
0
],
[
-0.00108825,
0.00108825,
0
],
[
0.00108825,
-0.00108825,
0
],
[
-0.00108825,
-0.00108825,
0
],
[
0.00108825,
0.00108825,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00145818,
-0.00145818,
0
],
[
-0.00145818,
0.00145818,
0
],
[
0.00145818,
0.00145818,
0
],
[
-0.00145818,
-0.00145818,
0
],
[
-0.00219585,
-0.00848996,
0
],
[
0.00219585,
0.00848996,
0
],
[
-0.00219585,
0.00848996,
0
],
[
0.00219585,
-0.00848996,
0
],
[
0.00848996,
-0.00219585,
0
],
[
-0.00848996,
0.00219585,
0
],
[
-0.00848996,
-0.00219585,
0
],
[
0.00848996,
0.00219585,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-27
| 27 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.40205778,
0,
0
],
[
0,
9.40205778,
0
],
[
0,
0,
3.7251513
]
] |
agm005266153
|
[
[
4.70102889,
4.70102889,
0
],
[
0,
0,
0
],
[
5.9871476561955355,
8.115939013804464,
0
],
[
3.414910123804464,
1.286118766195536,
0
],
[
1.286118766195536,
5.9871476561955355,
0
],
[
8.115939013804464,
3.414910123804464,
0
],
[
7.789009062328481,
6.314077607671519,
1.86257565
],
[
1.6130487176715185,
3.087980172328481,
1.86257565
],
[
3.087980172328481,
7.789009062328481,
1.86257565
],
[
6.314077607671519,
1.6130487176715185,
1.86257565
],
[
4.70102889,
4.70102889,
1.86257565
],
[
0,
0,
1.86257565
],
[
5.930053190223597,
8.173033479776402,
1.86257565
],
[
3.472004589776403,
1.229024300223597,
1.86257565
],
[
1.229024300223597,
5.930053190223597,
1.86257565
],
[
8.173033479776402,
3.472004589776403,
1.86257565
],
[
5.537868256725525,
6.406313768925453,
0
],
[
3.864189523274476,
2.9957440110745477,
0
],
[
0.8368393667255244,
7.696772901074547,
0
],
[
8.565218413274476,
1.7052848789254524,
0
],
[
2.9957440110745477,
5.537868256725525,
0
],
[
6.406313768925453,
3.864189523274476,
0
],
[
1.7052848789254524,
0.8368393667255244,
0
],
[
7.696772901074547,
8.565218413274476,
0
],
[
0,
4.70102889,
0
],
[
4.70102889,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
-0.03322008,
0,
0
],
[
0,
-0.03322008,
0
],
[
0,
0,
0.4629687
]
] | -169.716998 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00511914,
-0.00511914,
0
],
[
-0.00511914,
0.00511914,
0
],
[
0.00511914,
0.00511914,
0
],
[
-0.00511914,
-0.00511914,
0
],
[
-0.0005223,
0.0005223,
0
],
[
0.0005223,
-0.0005223,
0
],
[
-0.0005223,
-0.0005223,
0
],
[
0.0005223,
0.0005223,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.0018316,
0.0018316,
0
],
[
0.0018316,
-0.0018316,
0
],
[
-0.0018316,
-0.0018316,
0
],
[
0.0018316,
0.0018316,
0
],
[
-0.00015033,
0.0014976,
0
],
[
0.00015033,
-0.0014976,
0
],
[
-0.00015033,
-0.0014976,
0
],
[
0.00015033,
0.0014976,
0
],
[
-0.0014976,
-0.00015033,
0
],
[
0.0014976,
0.00015033,
0
],
[
0.0014976,
-0.00015033,
0
],
[
-0.0014976,
0.00015033,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-28
| 28 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.40181256,
0,
0
],
[
0,
9.40181256,
0
],
[
0,
0,
3.72515355
]
] |
agm005266153
|
[
[
4.70090628,
4.70090628,
0
],
[
0,
0,
0
],
[
5.987021588057663,
8.115697251942336,
0
],
[
3.414790971942336,
1.2861153080576642,
0
],
[
1.2861153080576642,
5.987021588057663,
0
],
[
8.115697251942336,
3.414790971942336,
0
],
[
7.789086557202989,
6.313632282797011,
1.862576775
],
[
1.6127260027970112,
3.088180277202989,
1.862576775
],
[
3.088180277202989,
7.789086557202989,
1.862576775
],
[
6.313632282797011,
1.6127260027970112,
1.862576775
],
[
4.70090628,
4.70090628,
1.862576775
],
[
0,
0,
1.862576775
],
[
5.9295786757329525,
8.173140164267048,
1.862576775
],
[
3.472233884267047,
1.2286723957329528,
1.862576775
],
[
1.2286723957329528,
5.9295786757329525,
1.862576775
],
[
8.173140164267048,
3.472233884267047,
1.862576775
],
[
5.537979361944489,
6.406136716574851,
0
],
[
3.8638331980555103,
2.9956758434251487,
0
],
[
0.8370730819444896,
7.696582123425149,
0
],
[
8.564739478055511,
1.7052304365748512,
0
],
[
2.9956758434251487,
5.537979361944489,
0
],
[
6.406136716574851,
3.8638331980555103,
0
],
[
1.7052304365748512,
0.8370730819444896,
0
],
[
7.696582123425149,
8.564739478055511,
0
],
[
0,
4.70090628,
0
],
[
4.70090628,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
0.07183935,
0,
0
],
[
0,
0.07183935,
0
],
[
0,
0,
0.45577556
]
] | -169.717 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00213536,
-0.00213536,
0
],
[
-0.00213536,
0.00213536,
0
],
[
0.00213536,
0.00213536,
0
],
[
-0.00213536,
-0.00213536,
0
],
[
-0.00079777,
0.00079777,
0
],
[
0.00079777,
-0.00079777,
0
],
[
-0.00079777,
-0.00079777,
0
],
[
0.00079777,
0.00079777,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00173769,
0.00173769,
0
],
[
0.00173769,
-0.00173769,
0
],
[
-0.00173769,
-0.00173769,
0
],
[
0.00173769,
0.00173769,
0
],
[
-0.00012066,
-0.00078393,
0
],
[
0.00012066,
0.00078393,
0
],
[
-0.00012066,
0.00078393,
0
],
[
0.00012066,
-0.00078393,
0
],
[
0.00078393,
-0.00012066,
0
],
[
-0.00078393,
0.00012066,
0
],
[
-0.00078393,
-0.00012066,
0
],
[
0.00078393,
0.00012066,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-29
| 29 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.39741588,
0,
0
],
[
0,
9.39741588,
0
],
[
0,
0,
3.72172466
]
] |
agm005266153
|
[
[
4.69870794,
4.69870794,
0
],
[
0,
0,
0
],
[
5.985046524072701,
8.1110772959273,
0
],
[
3.4123693559272996,
1.2863385840727009,
0
],
[
1.2863385840727009,
5.985046524072701,
0
],
[
8.1110772959273,
3.4123693559272996,
0
],
[
7.797242604811202,
6.298881215188799,
1.86086233
],
[
1.600173275188799,
3.0985346648112015,
1.86086233
],
[
3.0985346648112015,
7.797242604811202,
1.86086233
],
[
6.298881215188799,
1.600173275188799,
1.86086233
],
[
4.69870794,
4.69870794,
1.86086233
],
[
0,
0,
1.86086233
],
[
5.9146670211675705,
8.18145679883243,
1.86086233
],
[
3.4827488588324305,
1.2159590811675696,
1.86086233
],
[
1.2159590811675696,
5.9146670211675705,
1.86086233
],
[
8.18145679883243,
3.4827488588324305,
1.86086233
],
[
5.548220709298974,
6.398998276801238,
0
],
[
3.849195170701026,
2.9984176031987633,
0
],
[
0.849512769298974,
7.697125543198763,
0
],
[
8.547903110701027,
1.7002903368012374,
0
],
[
2.9984176031987633,
5.548220709298974,
0
],
[
6.398998276801238,
3.849195170701026,
0
],
[
1.7002903368012374,
0.849512769298974,
0
],
[
7.697125543198763,
8.547903110701027,
0
],
[
0,
4.69870794,
0
],
[
4.69870794,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
0.89252455,
0,
0
],
[
0,
0.89252455,
0
],
[
0,
0,
2.3968725
]
] | -169.713769 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01327615,
-0.01327615,
0
],
[
-0.01327615,
0.01327615,
0
],
[
0.01327615,
0.01327615,
0
],
[
-0.01327615,
-0.01327615,
0
],
[
-0.00994872,
0.00994872,
0
],
[
0.00994872,
-0.00994872,
0
],
[
-0.00994872,
-0.00994872,
0
],
[
0.00994872,
0.00994872,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.04352636,
-0.04352636,
0
],
[
-0.04352636,
0.04352636,
0
],
[
0.04352636,
0.04352636,
0
],
[
-0.04352636,
-0.04352636,
0
],
[
-0.00706379,
0.00148351,
0
],
[
0.00706379,
-0.00148351,
0
],
[
-0.00706379,
-0.00148351,
0
],
[
0.00706379,
0.00148351,
0
],
[
-0.00148351,
-0.00706379,
0
],
[
0.00148351,
0.00706379,
0
],
[
0.00148351,
-0.00706379,
0
],
[
-0.00148351,
0.00706379,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-3
| 3 | 0 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.40181256,
0,
0
],
[
0,
9.40181256,
0
],
[
0,
0,
3.72515355
]
] |
agm005266153
|
[
[
4.70090628,
4.70090628,
0
],
[
0,
0,
0
],
[
5.987021588057663,
8.115697251942336,
0
],
[
3.414790971942336,
1.2861153080576642,
0
],
[
1.2861153080576642,
5.987021588057663,
0
],
[
8.115697251942336,
3.414790971942336,
0
],
[
7.789086557202989,
6.313632282797011,
1.862576775
],
[
1.6127260027970112,
3.088180277202989,
1.862576775
],
[
3.088180277202989,
7.789086557202989,
1.862576775
],
[
6.313632282797011,
1.6127260027970112,
1.862576775
],
[
4.70090628,
4.70090628,
1.862576775
],
[
0,
0,
1.862576775
],
[
5.9295786757329525,
8.173140164267048,
1.862576775
],
[
3.472233884267047,
1.2286723957329528,
1.862576775
],
[
1.2286723957329528,
5.9295786757329525,
1.862576775
],
[
8.173140164267048,
3.472233884267047,
1.862576775
],
[
5.537979361944489,
6.406136716574851,
0
],
[
3.8638331980555103,
2.9956758434251487,
0
],
[
0.8370730819444896,
7.696582123425149,
0
],
[
8.564739478055511,
1.7052304365748512,
0
],
[
2.9956758434251487,
5.537979361944489,
0
],
[
6.406136716574851,
3.8638331980555103,
0
],
[
1.7052304365748512,
0.8370730819444896,
0
],
[
7.696582123425149,
8.564739478055511,
0
],
[
0,
4.70090628,
0
],
[
4.70090628,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
0.01515566,
0,
0
],
[
0,
0.01515566,
0
],
[
0,
0,
0.42022026
]
] | -169.716039 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00355769,
-0.00355769,
0
],
[
-0.00355769,
0.00355769,
0
],
[
0.00355769,
0.00355769,
0
],
[
-0.00355769,
-0.00355769,
0
],
[
-0.00086242,
0.00086242,
0
],
[
0.00086242,
-0.00086242,
0
],
[
-0.00086242,
-0.00086242,
0
],
[
0.00086242,
0.00086242,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.0008942,
0.0008942,
0
],
[
0.0008942,
-0.0008942,
0
],
[
-0.0008942,
-0.0008942,
0
],
[
0.0008942,
0.0008942,
0
],
[
-0.00079456,
-0.00117472,
0
],
[
0.00079456,
0.00117472,
0
],
[
-0.00079456,
0.00117472,
0
],
[
0.00079456,
-0.00117472,
0
],
[
0.00117472,
-0.00079456,
0
],
[
-0.00117472,
0.00079456,
0
],
[
-0.00117472,
-0.00079456,
0
],
[
0.00117472,
0.00079456,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-30
| 30 | 1 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.4018669,
0,
0
],
[
0,
9.4018669,
0
],
[
0,
0,
3.7257505
]
] |
agm005266153
|
[
[
4.70093345,
4.70093345,
0
],
[
0,
0,
0
],
[
5.987227775536285,
8.115572574463716,
0
],
[
3.414639124463715,
1.286294325536285,
0
],
[
1.286294325536285,
5.987227775536285,
0
],
[
8.115572574463716,
3.414639124463715,
0
],
[
7.789089925801145,
6.313710424198855,
1.86287525
],
[
1.612776974198855,
3.088156475801145,
1.86287525
],
[
3.088156475801145,
7.789089925801145,
1.86287525
],
[
6.313710424198855,
1.612776974198855,
1.86287525
],
[
4.70093345,
4.70093345,
1.86287525
],
[
0,
0,
1.86287525
],
[
5.929569792566676,
8.173230557433325,
1.86287525
],
[
3.472297107433324,
1.228636342566676,
1.86287525
],
[
1.228636342566676,
5.929569792566676,
1.86287525
],
[
8.173230557433325,
3.472297107433324,
1.86287525
],
[
5.537973104408121,
6.406117049100182,
0
],
[
3.863893795591879,
2.995749850899819,
0
],
[
0.837039654408121,
7.696683300899818,
0
],
[
8.564827245591879,
1.705183599100181,
0
],
[
2.995749850899819,
5.537973104408121,
0
],
[
6.406117049100182,
3.863893795591879,
0
],
[
1.705183599100181,
0.837039654408121,
0
],
[
7.696683300899818,
8.564827245591879,
0
],
[
0,
4.70093345,
0
],
[
4.70093345,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
-0.09697147,
0,
0
],
[
0,
-0.09697147,
0
],
[
0,
0,
-0.25121205
]
] | -169.716045 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00224912,
0.00224912,
0
],
[
0.00224912,
-0.00224912,
0
],
[
-0.00224912,
-0.00224912,
0
],
[
0.00224912,
0.00224912,
0
],
[
-0.00083778,
0.00083778,
0
],
[
0.00083778,
-0.00083778,
0
],
[
-0.00083778,
-0.00083778,
0
],
[
0.00083778,
0.00083778,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00041039,
-0.00041039,
0
],
[
-0.00041039,
0.00041039,
0
],
[
0.00041039,
0.00041039,
0
],
[
-0.00041039,
-0.00041039,
0
],
[
0.00038118,
-0.00013819,
0
],
[
-0.00038118,
0.00013819,
0
],
[
0.00038118,
0.00013819,
0
],
[
-0.00038118,
-0.00013819,
0
],
[
0.00013819,
0.00038118,
0
],
[
-0.00013819,
-0.00038118,
0
],
[
-0.00013819,
0.00038118,
0
],
[
0.00013819,
-0.00038118,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-31
| 31 | 1 |
[
"N",
"O",
"V"
] | 26 |
A8B3C2
|
N2O8V3
|
V6 N4 O16
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.39806868,
0,
0
],
[
0,
9.39806868,
0
],
[
0,
0,
3.72057607
]
] |
agm005266153
|
[
[
4.69903434,
4.69903434,
0
],
[
0,
0,
0
],
[
5.985090117227021,
8.11201290277298,
0
],
[
3.412978562772979,
1.2860557772270207,
0
],
[
1.2860557772270207,
5.985090117227021,
0
],
[
8.11201290277298,
3.412978562772979,
0
],
[
7.796607327185477,
6.300495692814523,
1.860288035
],
[
1.6014613528145232,
3.0975729871854765,
1.860288035
],
[
3.0975729871854765,
7.796607327185477,
1.860288035
],
[
6.300495692814523,
1.6014613528145232,
1.860288035
],
[
4.69903434,
4.69903434,
1.860288035
],
[
0,
0,
1.860288035
],
[
5.921633605654167,
8.175469414345834,
1.860288035
],
[
3.4764350743458334,
1.2225992656541664,
1.860288035
],
[
1.2225992656541664,
5.921633605654167,
1.860288035
],
[
8.175469414345834,
3.4764350743458334,
1.860288035
],
[
5.5473365363744325,
6.397847090927292,
0
],
[
3.850732143625567,
3.000221589072708,
0
],
[
0.8483021963744328,
7.699255929072708,
0
],
[
8.549766483625568,
1.698812750927292,
0
],
[
3.000221589072708,
5.5473365363744325,
0
],
[
6.397847090927292,
3.850732143625567,
0
],
[
1.698812750927292,
0.8483021963744328,
0
],
[
7.699255929072708,
8.549766483625568,
0
],
[
0,
4.69903434,
0
],
[
4.69903434,
0,
0
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"V",
"V",
"V",
"V",
"V",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2024-05-07 00:00:00
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
0.34684747,
0,
0
],
[
0,
0.34684747,
0
],
[
0,
0,
4.22221458
]
] | -169.714731 | null |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.05676698,
-0.05676698,
0
],
[
-0.05676698,
0.05676698,
0
],
[
0.05676698,
0.05676698,
0
],
[
-0.05676698,
-0.05676698,
0
],
[
-0.00740712,
0.00740712,
0
],
[
0.00740712,
-0.00740712,
0
],
[
-0.00740712,
-0.00740712,
0
],
[
0.00740712,
0.00740712,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01700327,
-0.01700327,
0
],
[
-0.01700327,
0.01700327,
0
],
[
0.01700327,
0.01700327,
0
],
[
-0.01700327,
-0.01700327,
0
],
[
0.00712873,
0.06062978,
0
],
[
-0.00712873,
-0.06062978,
0
],
[
0.00712873,
-0.06062978,
0
],
[
-0.00712873,
0.06062978,
0
],
[
-0.06062978,
0.00712873,
0
],
[
0.06062978,
-0.00712873,
0
],
[
0.06062978,
0.00712873,
0
],
[
-0.06062978,
-0.00712873,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
pbe
| true | 127 |
agm005266153-pbe-4
| 4 | 0 |