elements
listlengths 1
9
| nsites
int32 1
444
| chemical_formula_anonymous
stringlengths 1
18
| chemical_formula_reduced
stringlengths 1
23
| chemical_formula_descriptive
stringlengths 2
34
| nelements
int8 1
9
| dimension_types
listlengths 3
3
| nperiodic_dimensions
int8 3
3
| lattice_vectors
listlengths 3
3
| immutable_id
stringlengths 4
13
⌀ | cartesian_site_positions
listlengths 1
444
| species
stringlengths 138
1.25k
| species_at_sites
listlengths 1
444
| last_modified
stringlengths 19
19
| elements_ratios
listlengths 1
9
| stress_tensor
listlengths 0
3
| energy
float64 -2,749.01
5.19k
| magnetic_moments
listlengths 0
444
| forces
listlengths 0
444
| total_magnetization
float64 -340.3
383
⌀ | dos_ef
float64 -14.23
392
⌀ | functional
stringclasses 1
value | cross_compatibility
bool 1
class | entalpic_fingerprint
stringlengths 37
62
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Co",
"Si",
"Zn"
] | 4
|
A2BC
|
CoSiZn2
|
Zn2 Co1 Si1
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.0080379,
0,
0
],
[
0,
3.0080379,
0
],
[
0,
0,
5.75492197
]
] |
agm004279058
|
[
[
0,
0,
3.0996707226962763
],
[
1.50401895,
1.50401895,
4.066305802107016
],
[
0,
0,
5.717589388336072
],
[
1.50401895,
1.50401895,
1.503739011860635
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Co",
"Si",
"Zn",
"Zn"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
4.7454743,
0,
0
],
[
0,
4.7454743,
0
],
[
0,
0,
4.528105
]
] | -15.378297
|
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.0000766
],
[
0,
0,
-0.00487271
],
[
0,
0,
-0.00010828
],
[
0,
0,
0.00505759
]
] | 0.000054
| 1.965633
|
pbe
| true
|
d2a195fbcf36647169f62fffa983e33c_99_Zn2Co1Si1
|
[
"Co",
"Sn",
"V"
] | 3
|
ABC
|
CoSnV
|
V1 Co1 Sn1
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.10472017,
0,
0
],
[
2.05236008,
3.55479194,
0
],
[
2.05236008,
1.18493065,
3.35148998
]
] |
agm003610370
|
[
[
4.104720165,
2.3698612949999998,
1.67574499
],
[
2.0523600825,
1.1849306474999999,
0.837872495
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"V",
"Co",
"Sn"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
4.9395304,
0,
0
],
[
0,
4.9395304,
0
],
[
0,
0,
4.9395304
]
] | -20.669173
|
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00004
| -0.109074
|
pbe
| true
|
dcff8e560416ecd7e2dbd9064dd7ba9d_216_V1Co1Sn1
|
[
"Co",
"Sr",
"Tc"
] | 4
|
A2BC
|
CoSrTc2
|
Sr1 Co1 Tc2
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.41703179,
0,
0
],
[
0,
3.72447051,
-0.00025021
],
[
0,
1.4861846,
5.33553235
]
] |
agm004078343
|
[
[
2.208515895,
1.3026637775,
1.333820535
],
[
2.208515895,
3.9079913325000004,
4.001461605
],
[
0,
0.3630731933707628,
0.6329051599380032
],
[
0,
2.242254361629237,
2.034735910061997
]
] |
[{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
|
[
"Co",
"Sr",
"Tc",
"Tc"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
2.8140478,
0,
0
],
[
0,
2.169326,
0.10682425
],
[
0,
0.10682419,
2.4601169
]
] | -26.556539
|
[
1.287,
-0.012,
0.131,
0.131
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00036614,
0.00055178
],
[
0,
0.00036614,
-0.00055178
]
] | 1.558794
| 4.622664
|
pbe
| true
|
1444b99d7290c04e0d5d82e232c817d0_10_Sr1Co1Tc2
|
[
"Co",
"Tc",
"Th"
] | 3
|
ABC
|
CoTcTh
|
Th1 Co1 Tc1
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.136923,
0,
0
],
[
0,
4.10897642,
0
],
[
0,
-2.05448821,
3.55847796
]
] |
agm001274165
|
[
[
0.6896105021310401,
0,
0
],
[
0.6888393796838401,
-2.054488230169488e-8,
2.372318651861593
],
[
2.75847311818512,
2.0544882305448824,
1.1861593081384068
]
] |
[{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}]
|
[
"Co",
"Tc",
"Th"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
1.6952592,
0,
0
],
[
0,
1.8435603,
0
],
[
0,
0,
1.8435603
]
] | -25.026162
|
[
0.646,
0.392,
0.007
] |
[
[
0.00113301,
0,
0
],
[
0.00231041,
0,
0
],
[
-0.00344342,
0,
0
]
] | 1.055669
| 4.16186
|
pbe
| true
|
1e95516b780d8a37b0396857dc04e5a7_187_Th1Co1Tc1
|
[
"Co",
"Y",
"Zr"
] | 12
|
A8B3C
|
Co8YZr3
|
Y1 Zr3 Co8
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.72381463,
0,
1.42599935
],
[
2.14667084,
4.20787686,
1.42599935
],
[
-0.0062168,
-0.0038069,
8.55772848
]
] |
agm005982116
|
[
[
6.008432736209017,
3.6799068700175988,
5.707672646692793
],
[
2.5722394852375783,
1.575386600592318,
8.553389256370222
],
[
0.0011683474980079998,
0.0007161832154889996,
8.533272639965915
],
[
3.4223726988208445,
2.096056400322482,
5.73720885649159
],
[
5.386815010546024,
1.8433784262546877,
3.525576815230448
],
[
4.053661633919714,
3.9405120853419926,
7.881345299104472
],
[
3.009808588938985,
1.8433784262546877,
2.8080191044280953
],
[
6.433940194682807,
3.9405120853419926,
8.599890785396576
],
[
1.2843786950501592,
0.7866269840116235,
4.2824493187999
],
[
4.71873435686545,
2.8900224305480386,
9.97996291749865
],
[
4.090005584678544,
3.9607668296924543,
3.5255768152304485
],
[
5.352256221519088,
1.8202089276820725,
7.881345299104472
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Zr",
"Zr",
"Zr",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co"
] |
2023-11-16 06:57:59
|
[
0.6666666666666666,
0.08333333333333333,
0.25
] |
[
[
2.9250133,
-0.00547167,
0.02959458
],
[
-0.00547167,
2.9305959,
0.01812561
],
[
0.02959458,
0.01812561,
2.835911
]
] | -92.091328
|
[
-0.157,
-0.209,
-0.245,
-0.235,
0.824,
0.652,
0.824,
0.652,
0.739,
0.765,
0.824,
0.652
] |
[
[
-0.00014421,
-0.00008832,
0.00047771
],
[
0.00042631,
0.00026109,
-0.0014122
],
[
-0.0004385,
-0.00026856,
0.00145259
],
[
0.00020505,
0.00012559,
-0.00067927
],
[
0.00168924,
0.00039022,
-0.00369441
],
[
0.00001197,
-0.00058045,
0.00169479
],
[
0.00063713,
0.00039022,
-0.00401201
],
[
-0.00094774,
-0.00058045,
0.00140507
],
[
-0.00076076,
-0.00046593,
0.00252012
],
[
-0.00128213,
-0.00078525,
0.00424723
],
[
0.00111525,
0.00132741,
-0.00369441
],
[
-0.00051161,
0.00027444,
0.00169479
]
] | 4.672164
| 16.407412
|
pbe
| true
|
cfdcd1663bb55e13e2f236ab032c59ac_160_Y1Zr3Co8
|
[
"Cr",
"Cs",
"O"
] | 20
|
A5B4C
|
CrCs5O4
|
Cs10 Cr2 O8
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.88478156,
-9.6e-7,
0
],
[
-9.2e-7,
10.40057753,
0
],
[
0,
0,
8.2417583
]
] |
agm006109569
|
[
[
5.1589032506003845,
1.88085064178456,
1.9933181184817192
],
[
5.1589032506003845,
1.88085064178456,
6.248440181518281
],
[
1.6089479080324125,
-2.2434843839999997e-7,
4.12087915
],
[
5.1589026633479165,
8.519725449521347,
1.9933181184817192
],
[
5.1589026633479165,
8.519725449521347,
6.248440181518281
],
[
1.7258775166520837,
7.0811398854786525,
2.1275610315182814
],
[
1.7258775166520837,
7.0811398854786525,
6.11419726848172
],
[
5.275833191967588,
5.200288029348438,
0
],
[
1.7258778493996156,
3.3194371632154396,
6.11419726848172
],
[
1.7258778493996156,
3.3194371632154396,
2.1275610315182814
],
[
1.6140477411251668,
-2.2505954879999997e-7,
0
],
[
5.270733358874834,
5.200288030059548,
4.12087915
],
[
0.5519569350838027,
1.5086526804828904,
0
],
[
2.6658866985820953,
-3.7172584319999995e-7,
1.4996097633444951
],
[
2.6658866985820953,
-3.7172584319999995e-7,
6.742148536655505
],
[
0.5519562819844691,
8.891924695589557,
0
],
[
6.332823898015532,
6.708940639410442,
4.12087915
],
[
4.218894401417906,
5.200288176725843,
2.6212693866555052
],
[
4.218894401417906,
5.200288176725843,
5.620488913344496
],
[
6.3328241649161985,
3.6916351245171097,
4.12087915
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
|
[
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cr",
"Cr",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.1,
0.5,
0.4
] |
[
[
0.37021223,
-7e-8,
0
],
[
-7e-8,
0.25026524,
0
],
[
0,
0,
0.24191085
]
] | -87.426961
|
[
0.019,
0.019,
0.027,
0.019,
0.019,
0.019,
0.019,
0.027,
0.019,
0.019,
2.078,
2.078,
-0.025,
-0.031,
-0.031,
-0.025,
-0.025,
-0.031,
-0.031,
-0.025
] |
[
[
0.00089709,
0.00047877,
-0.0057858
],
[
0.00089709,
0.00047877,
0.0057858
],
[
0.00302699,
0,
0
],
[
0.00089709,
-0.00047877,
-0.0057858
],
[
0.00089709,
-0.00047877,
0.0057858
],
[
-0.00089709,
0.00047877,
0.0057858
],
[
-0.00089709,
0.00047877,
-0.0057858
],
[
-0.00302699,
0,
0
],
[
-0.00089709,
-0.00047877,
-0.0057858
],
[
-0.00089709,
-0.00047877,
0.0057858
],
[
0.00104456,
0,
0
],
[
-0.00104456,
0,
0
],
[
0.00295696,
0.00005048,
0
],
[
0.00319151,
0,
-0.00161869
],
[
0.00319151,
0,
0.00161869
],
[
0.00295696,
-0.00005048,
0
],
[
-0.00295696,
0.00005048,
0
],
[
-0.00319151,
0,
0.00161869
],
[
-0.00319151,
0,
-0.00161869
],
[
-0.00295696,
-0.00005048,
0
]
] | 5.31202
| 3.826198
|
pbe
| true
|
ad1eece9eb8383aa76d3918ebd66e725_59_Cs10Cr2O8
|
[
"Cr",
"F",
"Mo"
] | 11
|
A8B2C
|
Cr2F8Mo
|
Cr2 Mo1 F8
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.368448,
0.00071691,
0.00532536
],
[
0.00292407,
6.06092999,
-3.4767095
],
[
0.04482151,
-0.61505689,
5.95004358
]
] |
agm005959227
|
[
[
1.1126333530107733,
1.8362083655895634,
3.202767411137619
],
[
3.3035591960944966,
3.610395790718906,
-0.724244822139959
],
[
0.04482110660641,
-0.61505135448799,
5.94999002960778
],
[
1.1093537292138511,
3.459112611159343,
-0.9896215273007569
],
[
3.3068385509623583,
1.987495235490467,
3.468108416036937
],
[
3.3439784121577927,
5.259823093579032,
-1.809063276070237
],
[
1.1694382028945929,
0.8628708665414908,
1.5077274055178942
],
[
1.07335033339125,
3.604970992141283,
2.325732474256642
],
[
1.0721971795846472,
0.18682278167592756,
4.287623480569836
],
[
3.2467719281505762,
4.583676899094039,
0.9708443452974457
],
[
3.34284306732271,
1.8416214780862774,
0.15290316556903788
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cr",
"Cr",
"Mo",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] |
2023-11-16 06:57:59
|
[
0.18181818181818182,
0.7272727272727273,
0.09090909090909091
] |
[
[
2.891255,
0.08191265,
0.1256073
],
[
0.08191219,
2.756682,
-0.11143224
],
[
0.12560692,
-0.11143256,
2.5772629
]
] | -65.276391
|
[
3.423,
3.423,
2.78,
-0.028,
-0.028,
0.014,
0.017,
0.014,
0.014,
0.017,
0.014
] |
[
[
0.0020528,
-0.00149153,
-0.00268059
],
[
-0.0020528,
0.00149153,
0.00268059
],
[
0,
0,
0
],
[
-0.00101377,
0.00485259,
0.00045731
],
[
0.00101377,
-0.00485259,
-0.00045731
],
[
0.00043839,
0.00056887,
0.00179443
],
[
-0.00277864,
-0.00086313,
0.00035974
],
[
-0.00033307,
0.00040244,
-0.00139021
],
[
-0.00043839,
-0.00056887,
-0.00179443
],
[
0.00277864,
0.00086313,
-0.00035974
],
[
0.00033307,
-0.00040244,
0.00139021
]
] | 9.999999
| 2.371152
|
pbe
| true
|
b20722a03a34ed32380b89a79c182bdf_12_Cr2Mo1F8
|
[
"Cr",
"F",
"Sb"
] | 48
|
A10BC
|
CrF10Sb
|
Cr4 Sb4 F40
| 3
|
[
1,
1,
1
] | 3
|
[
[
10.54323413,
0,
0
],
[
0,
5.81525936,
-0.01261639
],
[
0,
2.25232608,
12.24507595
]
] |
agm003251833
|
[
[
2.5869976812040933,
3.682341912645187,
9.815756703706588
],
[
2.6846193837959067,
2.556178872645187,
3.6932187287065883
],
[
7.956236448795907,
4.385243527354812,
2.4167028562934125
],
[
7.858614746204093,
5.511406567354813,
8.539240831293412
],
[
0,
1.12616304,
6.122537975
],
[
0,
0,
0
],
[
5.271617065,
1.12616304,
6.122537975
],
[
5.271617065,
0,
0
],
[
4.126576713439924,
3.310706374076827,
3.1191352548677567
],
[
4.45748634354708,
5.300815230628616,
5.642040762276903
],
[
8.933077212445172,
4.807644329617648,
0.6395444625835152
],
[
0.7707213798664952,
5.721219719851329,
1.716448473998001
],
[
1.7874980166180567,
2.86481778244212,
2.251832758854695
],
[
9.72910340854708,
1.640607169371384,
0.46788082272309767
],
[
9.98303878405325,
5.347767881316235,
5.253522967847914
],
[
3.4841190483819435,
3.99098082244212,
8.374370733854695
],
[
4.7114217190532495,
1.5936545186837647,
0.8563986171520859
],
[
7.059115081618057,
4.07660461755788,
3.858088826145305
],
[
6.822074711643506,
3.126607253078419,
11.606101864915225
],
[
5.831812410946751,
6.473930921316236,
11.376060942847914
],
[
2.107572892171518,
3.8765005965421393,
4.630320326935882
],
[
0.9812110396284911,
1.645408369323779,
4.454777727964369
],
[
8.371009809846298,
6.021509923666733,
2.7652241949330487
],
[
4.290406025371509,
2.771571409323779,
10.577315702964368
],
[
6.08574778645292,
2.766770209371384,
6.590418797723098
],
[
9.56202309037151,
6.422177070676221,
7.777681832035632
],
[
6.042338444866495,
1.2202026801486703,
4.393473111001999
],
[
9.398193778439923,
3.6307160259231726,
2.9907863301322437
],
[
3.7211594183564944,
4.940978186921581,
0.6263576950847747
],
[
8.435661237828482,
4.19108484345786,
7.602139233064118
],
[
1.6101569175548285,
3.259941110382352,
11.592915097416485
],
[
7.379189957171517,
3.0649218034578602,
1.4796012580641185
],
[
2.172224320153702,
2.0460755163332656,
9.467235365066951
],
[
0.5601953459467508,
2.7198175586837645,
6.9789365921520865
],
[
4.5008956851335045,
6.84738275985133,
7.838986448998002
],
[
9.772512750133506,
2.3463657201486705,
10.516011086001999
],
[
6.416657416560076,
4.756879065923172,
9.113324305132243
],
[
0.8141307214529203,
6.426978270628616,
11.764578737276903
],
[
1.1450403515600764,
4.436869414076827,
9.241673229867757
],
[
8.755736113381943,
5.20276765755788,
9.980626801145306
],
[
1.5504576466435058,
6.0671412269215805,
6.748895670084775
],
[
3.164044172828482,
5.002663636542139,
10.752858301935882
],
[
7.443841385153703,
7.147672963666734,
8.88776216993305
],
[
8.992776483356494,
2.000444213078419,
5.483563889915225
],
[
3.6614601474451716,
2.133778070382352,
5.470377122416485
],
[
6.252828104628491,
5.29601403067622,
1.6551438570356314
],
[
6.8817739825548285,
5.933807369617648,
6.762082437583515
],
[
3.099392744846298,
0.9199124763332656,
3.344697390066952
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}]
|
[
"Cr",
"Cr",
"Cr",
"Cr",
"Sb",
"Sb",
"Sb",
"Sb",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] |
2023-11-16 06:57:59
|
[
0.08333333333333333,
0.8333333333333334,
0.08333333333333333
] |
[
[
2.3499062,
0,
0
],
[
0,
2.372327,
-0.18690744
],
[
0,
-0.18690759,
2.400962
]
] | -222.963741
|
[
1.125,
1.125,
1.125,
1.125,
0.001,
0.001,
0.001,
0.001,
0.009,
-0.01,
0.002,
-0.01,
0.009,
-0.01,
-0.012,
0.009,
-0.012,
0.009,
-0.01,
-0.012,
-0.068,
0.003,
-0.067,
0.003,
-0.01,
0.003,
-0.01,
0.009,
-0.01,
-0.068,
0.002,
-0.068,
-0.067,
-0.012,
-0.01,
-0.01,
0.009,
-0.01,
0.009,
0.009,
-0.01,
-0.068,
-0.067,
-0.01,
0.002,
0.003,
0.002,
-0.067
] |
[
[
0.00338194,
-0.00085344,
0.000555
],
[
-0.00338194,
-0.00085344,
0.000555
],
[
-0.00338194,
0.00085344,
-0.000555
],
[
0.00338194,
0.00085344,
-0.000555
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00138408,
0.0016319,
0.0023935
],
[
-0.00067736,
-0.00217485,
0.00213882
],
[
-0.00180889,
-0.000889,
0.00162634
],
[
-0.00304735,
0.0009594,
-0.0030352
],
[
0.00288672,
0.00087284,
0.00265049
],
[
-0.00067736,
0.00217485,
-0.00213882
],
[
0.00129787,
-0.00067173,
-0.00149026
],
[
-0.00288672,
0.00087284,
0.00265049
],
[
0.00129787,
0.00067173,
0.00149026
],
[
0.00288672,
-0.00087284,
-0.00265049
],
[
-0.00180052,
-0.00056026,
-0.00225149
],
[
-0.00129787,
-0.00067173,
-0.00149026
],
[
-0.00037888,
-0.00141612,
0.00277328
],
[
0.00157202,
0.00107865,
-0.00342443
],
[
-0.00235068,
-0.00023844,
-0.00188247
],
[
-0.00157202,
0.00107865,
-0.00342443
],
[
0.00067736,
0.00217485,
-0.00213882
],
[
-0.00157202,
-0.00107865,
0.00342443
],
[
-0.00304735,
-0.0009594,
0.0030352
],
[
-0.00138408,
-0.0016319,
-0.0023935
],
[
0.00180052,
0.00056026,
0.00225149
],
[
0.00037888,
0.00141612,
-0.00277328
],
[
0.00180889,
0.000889,
-0.00162634
],
[
-0.00037888,
0.00141612,
-0.00277328
],
[
0.00235068,
0.00023844,
0.00188247
],
[
-0.00129787,
0.00067173,
0.00149026
],
[
0.00304735,
0.0009594,
-0.0030352
],
[
0.00304735,
-0.0009594,
0.0030352
],
[
0.00138408,
-0.0016319,
-0.0023935
],
[
0.00067736,
-0.00217485,
0.00213882
],
[
0.00138408,
0.0016319,
0.0023935
],
[
-0.00288672,
-0.00087284,
-0.00265049
],
[
-0.00180052,
0.00056026,
0.00225149
],
[
0.00037888,
-0.00141612,
0.00277328
],
[
0.00235068,
-0.00023844,
-0.00188247
],
[
0.00180052,
-0.00056026,
-0.00225149
],
[
-0.00180889,
0.000889,
-0.00162634
],
[
0.00157202,
-0.00107865,
0.00342443
],
[
0.00180889,
-0.000889,
0.00162634
],
[
-0.00235068,
0.00023844,
0.00188247
]
] | 3.88133
| -0.01251
|
pbe
| true
|
3bbddad64faf261cacce2ee8552cd72b_14_Cr4Sb4F40
|
[
"Cr",
"Fe",
"Pt"
] | 16
|
A12B3C
|
Cr3FePt12
|
Cr3 Fe1 Pt12
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.91548821,
0,
0
],
[
0,
3.91548821,
0
],
[
0,
0,
15.6982202
]
] |
agm005876415
|
[
[
0,
0,
3.94606632114006
],
[
0,
0,
7.8491101
],
[
0,
0,
11.75215387885994
],
[
0,
0,
0
],
[
1.957744105,
1.957744105,
0
],
[
1.957744105,
1.957744105,
3.9157326502476
],
[
1.957744105,
1.957744105,
7.8491101
],
[
1.957744105,
1.957744105,
11.7824875497524
],
[
1.957744105,
0,
1.9484701554230899
],
[
1.957744105,
0,
5.884958835436928
],
[
1.957744105,
0,
9.813261364563072
],
[
1.957744105,
0,
13.74975004457691
],
[
0,
1.957744105,
1.9484701554230899
],
[
0,
1.957744105,
5.884958835436928
],
[
0,
1.957744105,
9.813261364563072
],
[
0,
1.957744105,
13.74975004457691
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Cr",
"Cr",
"Cr",
"Fe",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt"
] |
2023-11-16 06:57:59
|
[
0.1875,
0.0625,
0.75
] |
[
[
5.9374776,
0,
0
],
[
0,
5.9374776,
0
],
[
0,
0,
5.9546957
]
] | -113.920312
|
[
2.8,
2.812,
2.8,
3.324,
0.251,
0.024,
-0.078,
0.024,
0.153,
-0.065,
-0.065,
0.153,
0.153,
-0.065,
-0.065,
0.153
] |
[
[
0,
0,
-0.00173977
],
[
0,
0,
0
],
[
0,
0,
0.00173977
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00411704
],
[
0,
0,
0
],
[
0,
0,
0.00411704
],
[
0,
0,
0.00074785
],
[
0,
0,
-0.00203746
],
[
0,
0,
0.00203746
],
[
0,
0,
-0.00074785
],
[
0,
0,
0.00074785
],
[
0,
0,
-0.00203746
],
[
0,
0,
0.00203746
],
[
0,
0,
-0.00074785
]
] | 12.772251
| 21.375128
|
pbe
| true
|
7f7cb4693986b7e8c356ba3b14572820_123_Cr3Fe1Pt12
|
[
"Cr",
"Fe",
"O"
] | 16
|
A5B2C
|
CrFe2O5
|
Cr2 Fe4 O10
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.55712957,
5.07748377,
-0.00429615
],
[
-2.55712957,
5.07748377,
-0.00429615
],
[
0,
2.61098141,
6.55909219
]
] |
agm005242255
|
[
[
0,
1.305490705,
3.279546095
],
[
0,
0,
0
],
[
-0.039169906182894336,
4.326282883522667,
1.4623745907276695
],
[
0.03916990618289431,
5.631773588522668,
4.74192068572767
],
[
-0.03916990618289428,
7.134175361477332,
1.8085792042723303
],
[
0.039169906182894364,
8.439666066477331,
5.088125299272331
],
[
0.7331799601687387,
2.7635576308223215,
2.3186263410421653
],
[
-0.7331799601687387,
4.0690483358223215,
5.598172436042166
],
[
-0.8441187762891671,
5.422623897526611,
2.9440647982110435
],
[
1.6041656785684335,
5.730229122499999,
1.6354768975
],
[
-0.844118776289167,
6.037834347473389,
0.3268889967889568
],
[
0.8441187762891671,
6.7281146025266105,
6.223610893211044
],
[
-1.6041656785684333,
7.0357198274999995,
4.9150229925
],
[
0.8441187762891668,
7.343325052473388,
3.606435091788957
],
[
0.7331799601687388,
8.696900614177677,
0.9523274539578347
],
[
-0.7331799601687385,
10.002391319177677,
4.231873548957835
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}]
|
[
"Cr",
"Cr",
"Fe",
"Fe",
"Fe",
"Fe",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.125,
0.25,
0.625
] |
[
[
1.6149862,
0,
0
],
[
0,
1.5801836,
-0.15323734
],
[
0,
-0.15323743,
1.7213064
]
] | -110.723589
|
[
2.371,
2.371,
4.356,
4.356,
4.356,
4.356,
0.107,
0.107,
0.221,
0.05,
0.221,
0.221,
0.05,
0.221,
0.107,
0.107
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00041674,
0.00293262,
0.00252353
],
[
0.00041674,
0.00293262,
0.00252353
],
[
-0.00041674,
-0.00293262,
-0.00252353
],
[
0.00041674,
-0.00293262,
-0.00252353
],
[
0.00041378,
-0.00212765,
0.00239582
],
[
-0.00041378,
-0.00212765,
0.00239582
],
[
-0.0002535,
-0.00089601,
-0.00210203
],
[
0.00061156,
0,
0
],
[
-0.0002535,
0.00089601,
0.00210203
],
[
0.0002535,
-0.00089601,
-0.00210203
],
[
-0.00061156,
0,
0
],
[
0.0002535,
0.00089601,
0.00210203
],
[
0.00041378,
0.00212765,
-0.00239582
],
[
-0.00041378,
0.00212765,
-0.00239582
]
] | 23.999998
| -0.100385
|
pbe
| true
|
77a5cb3cdc8230675b09e2c7c8993598_15_Cr2Fe4O10
|
[
"Cr",
"Ge",
"H"
] | 6
|
ABC
|
CrGeH
|
Cr2 Ge2 H2
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.3889254,
0,
0
],
[
0,
3.3889254,
0
],
[
0,
0,
5.95674225
]
] |
agm003270381
|
[
[
0,
0,
2.978371125
],
[
1.6944627,
1.6944627,
2.978371125
],
[
0,
1.6944627,
0.920553398562015
],
[
1.6944627,
0,
5.036188851437984
],
[
0,
1.6944627,
3.7844266449991046
],
[
1.6944627,
0,
2.172315605000895
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}]
|
[
"Cr",
"Cr",
"Ge",
"Ge",
"H",
"H"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
9.310147,
0,
0
],
[
0,
9.310147,
0
],
[
0,
0,
9.343224
]
] | -33.611676
|
[
-0.001,
-0.001,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00594735
],
[
0,
0,
0.00594735
],
[
0,
0,
-0.00206653
],
[
0,
0,
0.00206653
]
] | -0.001098
| 3.759132
|
pbe
| true
|
1fb23b9ad60a34b164c6321a52f38a81_129_Cr2Ge2H2
|
[
"Cr",
"H",
"Mn"
] | 9
|
A6B2C
|
CrH6Mn2
|
Mn2 Cr1 H6
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.84679763,
-0.04695313,
-0.71909976
],
[
-0.40639009,
3.70906701,
-1.85101412
],
[
-0.16203714,
0.23744899,
5.19761547
]
] |
agm005765436
|
[
[
1.5746268644612893,
2.5283299296317874,
0.03433212242617545
],
[
0.7037435355387107,
1.3712329403682122,
2.593169467573824
],
[
0,
0,
0
],
[
0.25002210330023417,
1.5983698483248265,
0.8423452072710584
],
[
2.2347990586916837,
0.41694503104729047,
2.7254924906586386
],
[
2.028348296699766,
2.3011930216751737,
1.785156382728941
],
[
1.3199192105873903,
0.9209676928180521,
-0.8308758636128264
],
[
0.04357134130831625,
3.4826178389527094,
-0.09799090065863865
],
[
0.95845118941261,
2.9785951771819477,
3.458377453612826
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}]
|
[
"Mn",
"Mn",
"Cr",
"H",
"H",
"H",
"H",
"H",
"H"
] |
2023-11-16 06:57:59
|
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] |
[
[
18.020475,
0.2552198,
0.7174496
],
[
0.25521922,
19.270266,
0.5677907
],
[
0.7174484,
0.56779057,
19.939178
]
] | -47.993871
|
[
2.877,
2.877,
2.46,
-0.033,
-0.033,
-0.033,
-0.031,
-0.033,
-0.031
] |
[
[
0.00435042,
0.00039664,
-0.00016034
],
[
-0.00435042,
-0.00039664,
0.00016034
],
[
0,
0,
0
],
[
-0.00232296,
-0.00100539,
-0.00087951
],
[
0.00237717,
0.00051064,
0.00112641
],
[
0.00232296,
0.00100539,
0.00087951
],
[
0.00019038,
-0.00173753,
0.00086712
],
[
-0.00237717,
-0.00051064,
-0.00112641
],
[
-0.00019038,
0.00173753,
-0.00086712
]
] | 8.176448
| 3.933196
|
pbe
| true
|
0d4707a8fbfab21e289e270391eae8a7_12_Mn2Cr1H6
|
[
"Cr",
"H",
"Rb"
] | 11
|
A8B2C
|
Cr2H8Rb
|
Rb1 Cr2 H8
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.90699504,
0.0818283,
-0.04207411
],
[
-0.07029313,
3.90337509,
-2.22648054
],
[
0.03539456,
-0.27489129,
4.48571924
]
] |
agm005930866
|
[
[
0.5370843151230429,
0.025651864975719,
0.0075110835481281
],
[
3.4549809302827112,
2.5104401339868265,
-0.18303733936148864
],
[
3.493361936649454,
0.9930820602028223,
2.254531124155232
],
[
2.1988004717625174,
3.6343210610475487,
0.08002005843444869
],
[
2.247536617784778,
1.707582001696517,
3.175240974027054
],
[
4.478508100349244,
1.851943431502815,
1.0822949729952014
],
[
4.7316739788361435,
1.7426312384640823,
3.157703001558044
],
[
4.682943292639949,
3.6691544485739236,
0.06282883820607318
],
[
2.4684641592346486,
1.8240775064737018,
1.0965988191685672
],
[
3.51200056421552,
0.47680438265325004,
3.8377250809629513
],
[
3.430393507887719,
3.703064884942752,
-1.3451194445434103
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}]
|
[
"Rb",
"Cr",
"Cr",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
2023-11-16 06:57:59
|
[
0.18181818181818182,
0.7272727272727273,
0.09090909090909091
] |
[
[
12.710085,
0.01258759,
-0.00216602
],
[
0.01259143,
12.182541,
0.06664561
],
[
-0.00216363,
0.06664567,
12.116681
]
] | -47.146111
|
[
0,
0.563,
0.563,
-0.006,
-0.006,
-0.012,
-0.006,
-0.006,
-0.012,
-0.008,
-0.008
] |
[
[
-0.00032454,
0.000945,
0.00059336
],
[
0.00310326,
0.0132552,
-0.00795602
],
[
0.00346994,
-0.00124088,
0.0153313
],
[
0.0124442,
-0.0012973,
-0.00425355
],
[
0.01251795,
-0.004213,
0.0004304
],
[
-0.00686317,
-0.00240113,
-0.00138661
],
[
-0.01406665,
-0.00536248,
0.000588
],
[
-0.01415072,
-0.002039,
-0.00475102
],
[
0.00526942,
-0.00236799,
-0.00155702
],
[
-0.00090788,
0.01058543,
-0.01173193
],
[
-0.0004918,
-0.00586385,
0.0146931
]
] | 1.104967
| 2.252044
|
pbe
| true
|
9738fde916b53ddef96f85f9e7068f79_38_Rb1Cr2H8
|
[
"Cr",
"Hg",
"Zn"
] | 8
|
A2BC
|
Cr2HgZn
|
Zn2 Cr4 Hg2
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.67163382,
0,
0
],
[
0,
3.67163382,
0
],
[
1.83581691,
1.83581691,
9.55545509
]
] |
agm002820140
|
[
[
2.505522000859545,
0.917908455,
2.3888637725
],
[
1.166111819140455,
2.7537253649999998,
2.3888637725
],
[
2.7537253649999998,
3.0019287291404546,
7.1665913175
],
[
4.5895422749999994,
4.341338910859545,
7.1665913175
],
[
1.83581691,
1.83581691,
0
],
[
1.83581691,
3.67163382,
4.777727545
],
[
0,
0,
0
],
[
3.67163382,
1.83581691,
4.777727545
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cr",
"Cr",
"Cr",
"Cr",
"Zn",
"Zn",
"Hg",
"Hg"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
6.155409,
0,
0
],
[
0,
6.155409,
0
],
[
0,
0,
6.1172986
]
] | -34.814427
|
[
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.03004651,
0,
0
],
[
0.03004651,
0,
0
],
[
0,
0.03004651,
0
],
[
0,
-0.03004651,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000134
| 10.719976
|
pbe
| true
|
1fbea249c5891f2ba8b549a9f89285c7_122_Zn2Cr4Hg2
|
[
"Cr",
"In",
"Mn"
] | 4
|
A2BC
|
CrIn2Mn
|
Mn1 Cr1 In2
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.03713732,
0,
0
],
[
0,
3.03713732,
0
],
[
0,
0,
8.02544848
]
] |
agm003789240
|
[
[
1.51856866,
1.51856866,
5.614897086749944
],
[
0,
0,
7.62758871745715
],
[
1.51856866,
1.51856866,
2.4241401628708763
],
[
0,
0,
4.396995152667544
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}]
|
[
"Cr",
"In",
"In",
"Mn"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
5.6838856,
0,
0
],
[
0,
5.6838856,
0
],
[
0,
0,
5.4539056
]
] | -23.328085
|
[
2.373,
-0.043,
0.037,
-2.746
] |
[
[
0,
0,
0.00916897
],
[
0,
0,
-0.00399947
],
[
0,
0,
-0.00143951
],
[
0,
0,
-0.00372999
]
] | -0.327087
| 3.639745
|
pbe
| true
|
ee34186bac4851c07f491b5307859636_99_Mn1Cr1In2
|
[
"Cr",
"K",
"Sr"
] | 8
|
A2BC
|
CrKSr2
|
K2 Sr4 Cr2
| 3
|
[
1,
1,
1
] | 3
|
[
[
10.04120612,
0,
0
],
[
0,
10.04120612,
0
],
[
5.02060306,
5.02060306,
3.94761707
]
] |
agm002842653
|
[
[
8.161058654643677,
2.51030153,
0.9869042675
],
[
1.8801474653563228,
7.53090459,
0.9869042675
],
[
7.5309045900000005,
6.900750525356323,
2.9607128025000002
],
[
12.55150765,
13.181661714643676,
2.9607128025000002
],
[
5.02060306,
5.02060306,
0
],
[
5.02060306,
10.04120612,
1.973808535
],
[
0,
0,
0
],
[
10.04120612,
5.02060306,
1.973808535
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
|
[
"Sr",
"Sr",
"Sr",
"Sr",
"K",
"K",
"Cr",
"Cr"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
0.50793475,
0,
0
],
[
0,
0.50793475,
0
],
[
0,
0,
0.33655646
]
] | -22.811968
|
[
0.032,
0.032,
0.033,
0.033,
-0.002,
-0.002,
4.128,
4.128
] |
[
[
0.01026509,
0,
0
],
[
-0.01026509,
0,
0
],
[
0,
-0.01026509,
0
],
[
0,
0.01026509,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 10.049366
| 5.423816
|
pbe
| true
|
b2523579e147875e99a1b1048596af18_122_K2Sr4Cr2
|
[
"Cr",
"Mg",
"O"
] | 22
|
A6B4C
|
Cr4MgO6
|
Mg2 Cr8 O12
| 3
|
[
1,
1,
1
] | 3
|
[
[
1.50487375,
-5.07536318,
0
],
[
1.50487375,
5.07536318,
0
],
[
0,
0,
15.05959117
]
] |
agm005263091
|
[
[
1.50487375,
1.6829836295013392,
3.7648977925
],
[
1.50487375,
-1.6829836295013392,
11.2946933775
],
[
1.50487375,
3.669495902735615,
8.215284983287999
],
[
1.50487375,
-0.9088320886983322,
2.0518067996091442
],
[
1.5048737499999998,
-3.6694959027356155,
6.844306186712002
],
[
1.50487375,
0.9088320886983321,
13.007784370390855
],
[
1.50487375,
3.669495902735615,
14.374101771712
],
[
1.5048737499999998,
-3.6694959027356155,
0.6854893982879982
],
[
1.50487375,
0.9088320886983321,
9.581602384609145
],
[
1.50487375,
-0.9088320886983322,
5.477988785390855
],
[
1.50487375,
0,
0
],
[
1.50487375,
0,
7.529795585
],
[
1.5048737500000002,
-4.614977798000309,
5.07547377366042
],
[
1.50487375,
4.614977798000309,
9.98411739633958
],
[
1.50487375,
4.614977798000309,
12.60526935866042
],
[
1.5048737500000002,
-4.614977798000309,
2.45432181133958
],
[
1.50487375,
2.942178899792276,
6.249798856689823
],
[
1.5048737499999998,
-2.9421788997922764,
8.809792313310176
],
[
1.5048737499999998,
-2.9421788997922764,
13.779594441689824
],
[
1.50487375,
2.942178899792276,
1.2799967283101765
],
[
1.5048737499999998,
-1.9422056722673031,
3.7648977925
],
[
1.50487375,
1.9422056722673031,
11.2946933775
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]
|
[
"Mg",
"Mg",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.36363636363636365,
0.09090909090909091,
0.5454545454545454
] |
[
[
1.4482989,
0,
0
],
[
0,
1.4062246,
0
],
[
0,
0,
1.1366826
]
] | -163.365165
|
[
0.005,
0.005,
3.699,
3.193,
3.699,
3.193,
3.699,
3.699,
3.193,
3.193,
-0.01,
-0.01,
-0.04,
-0.04,
-0.04,
-0.04,
-0.043,
-0.043,
-0.043,
-0.043,
-0.051,
-0.051
] |
[
[
0,
-0.00766763,
0
],
[
0,
0.00766763,
0
],
[
0,
0.00189599,
-0.00214215
],
[
0,
0.00080068,
0.00012037
],
[
0,
-0.00189599,
0.00214215
],
[
0,
-0.00080068,
-0.00012037
],
[
0,
0.00189599,
0.00214215
],
[
0,
-0.00189599,
-0.00214215
],
[
0,
-0.00080068,
0.00012037
],
[
0,
0.00080068,
-0.00012037
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00242109,
-0.00125908
],
[
0,
0.00242109,
0.00125908
],
[
0,
0.00242109,
-0.00125908
],
[
0,
-0.00242109,
0.00125908
],
[
0,
-0.0024117,
-0.00327911
],
[
0,
0.0024117,
0.00327911
],
[
0,
0.0024117,
-0.00327911
],
[
0,
-0.0024117,
0.00327911
],
[
0,
-0.00217543,
0
],
[
0,
0.00217543,
0
]
] | 28.000006
| 2.999621
|
pbe
| true
|
8ea340be61e6df80160d1e9a6d78caff_63_Mg2Cr8O12
|
[
"Cr",
"Mg",
"Sr"
] | 4
|
A2BC
|
Cr2MgSr
|
Sr1 Mg1 Cr2
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.71821484,
-0.95993777,
0.82805275
],
[
3.13021013,
3.65852652,
0.82805275
],
[
1.59846805,
0.54961447,
5.91687842
]
] |
agm004429914
|
[
[
1.7475691753852185,
0.600881140222299,
5.1303759557195034
],
[
4.574345384614781,
1.5728349397777008,
4.572994424280496
],
[
7.085169765,
2.436152415,
5.67973794
],
[
2.361723255,
0.8120508049999999,
1.8932459799999999
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
|
[
"Cr",
"Cr",
"Mg",
"Sr"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
1.2235699,
-0.01460869,
-0.00303181
],
[
-0.01460869,
1.2610339,
-0.00104245
],
[
-0.00303166,
-0.0010424,
1.1410094
]
] | -19.501061
|
[
3.823,
3.823,
-0.032,
0.032
] |
[
[
0.00031684,
0.00010894,
-0.00026758
],
[
-0.00031684,
-0.00010894,
0.00026758
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 8.758714
| 2.674297
|
pbe
| true
|
593436e78155f9dd533ee1e66181bb82_166_Sr1Mg1Cr2
|
[
"Cr",
"Nb",
"Sr"
] | 8
|
A2BC
|
CrNb2Sr
|
Sr2 Nb4 Cr2
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.93720203,
0,
0
],
[
0,
4.93720203,
0
],
[
2.46860101,
2.46860101,
9.45028375
]
] |
agm002821590
|
[
[
0,
0,
0
],
[
4.9372020275,
2.4686010124999997,
4.725141875
],
[
2.4687927253048247,
1.2343005062499999,
2.3625709375
],
[
2.468409302195175,
3.7029015212500003,
2.3625709375
],
[
3.70290151875,
4.937010314695175,
7.0877128125
],
[
6.17150253375,
4.937393737804825,
7.0877128125
],
[
2.468601015,
2.468601015,
0
],
[
2.4686010124999997,
4.9372020275,
4.725141875
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
|
[
"Sr",
"Sr",
"Nb",
"Nb",
"Nb",
"Nb",
"Cr",
"Cr"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
0.8696188,
0,
0
],
[
0,
0.8696188,
0
],
[
0,
0,
3.9976747
]
] | -52.508263
|
[
0.006,
0.006,
-0.249,
-0.273,
-0.295,
-0.318,
2.864,
2.864
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00116361,
0,
0
],
[
-0.00116361,
0,
0
],
[
0,
-0.00116361,
0
],
[
0,
0.00116361,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 5.090511
| 8.709082
|
pbe
| true
|
3f4771127e2b0d1427fedd402c74edf6_141_Sr2Nb4Cr2
|
[
"Cr",
"Ni",
"Re"
] | 3
|
ABC
|
CrNiRe
|
Cr1 Re1 Ni1
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.63023002,
0,
0
],
[
-1.31511501,
2.27784602,
0
],
[
0,
0,
6.44417672
]
] |
agm004005930
|
[
[
0,
0,
0.07569439526316239
],
[
-1.315115016793803e-8,
1.5185640209261535,
2.0893669346644974
],
[
1.3151150231511501,
0.7592819990738466,
4.279115454514107
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Cr",
"Ni",
"Re"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-2.73447,
0,
0
],
[
0,
-2.73447,
0
],
[
0,
0,
-3.6366103
]
] | -27.225023
|
[
0,
0,
0
] |
[
[
0,
0,
-0.00082903
],
[
0,
0,
0.00653781
],
[
0,
0,
-0.00570878
]
] | -0.000019
| 4.419467
|
pbe
| true
|
7557cd3c4f7fd7071c67fa2b1ee3905d_156_Cr1Re1Ni1
|
[
"Cr",
"P",
"Si"
] | 12
|
ABC
|
CrPSi
|
Cr4 Si4 P4
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.05318581,
0,
0
],
[
0,
5.02293368,
0
],
[
0,
0,
10.33690912
]
] |
agm005509314
|
[
[
0.7632964525,
0.40701996929653766,
3.2605874726689184
],
[
2.2898893575,
2.1044468707034625,
8.429042032668917
],
[
2.2898893575,
4.615913710703462,
7.076321647331081
],
[
0.7632964525,
2.918486809296538,
1.9078670873310817
],
[
0.7632964525,
0.9005277742261865,
5.664263475618979
],
[
2.2898893575,
1.6109390657738136,
0.49580891561897916
],
[
2.2898893575,
4.122405905773814,
4.672645644381021
],
[
0.7632964525,
3.4119946142261868,
9.84110020438102
],
[
0.7632964525,
0.4029928824479344,
8.73233666294429
],
[
2.2898893575,
2.1084740077814024,
3.563882102944291
],
[
2.2898893575,
4.619940847781403,
1.6045724570557087
],
[
0.7632964525,
2.914459672218598,
6.773027017055709
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Cr",
"Cr",
"Cr",
"Cr",
"Si",
"Si",
"Si",
"Si",
"P",
"P",
"P",
"P"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
2.5475607,
0,
0
],
[
0,
2.584581,
0
],
[
0,
0,
2.154473
]
] | -84.65753
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0.00009429,
0.00041936
],
[
0,
-0.00009429,
0.00041936
],
[
0,
-0.00009429,
-0.00041936
],
[
0,
0.00009429,
-0.00041936
],
[
0,
-0.00673809,
-0.00043012
],
[
0,
0.00673809,
-0.00043012
],
[
0,
0.00673809,
0.00043012
],
[
0,
-0.00673809,
0.00043012
],
[
0,
0.0022768,
0.00137436
],
[
0,
-0.0022768,
0.00137436
],
[
0,
-0.0022768,
-0.00137436
],
[
0,
0.0022768,
-0.00137436
]
] | -0.000483
| 5.298869
|
pbe
| true
|
4f8755671fcf6bcf82619e3a5f8ee0c7_62_Cr4Si4P4
|
[
"Cr",
"Pb",
"Re"
] | 4
|
A2BC
|
CrPb2Re
|
Cr1 Re1 Pb2
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.25654686,
-0.07217003,
0.68660141
],
[
4.30389226,
3.01877538,
0.68660141
],
[
2.66911014,
0.82264152,
5.7471349
]
] |
agm004318731
|
[
[
10.026280730993935,
3.090181531770453,
5.657763629293671
],
[
2.9836658462803722,
0.9195901558619639,
5.360015284258478
],
[
2.754600023333804,
0.8489902031541893,
2.0617850838208143
],
[
5.24888745608299,
1.6177499424398094,
3.3480775400983855
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Cr",
"Pb",
"Pb",
"Re"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
6.7422156,
-0.00786068,
0.22647938
],
[
-0.00786068,
6.7652974,
0.06980279
],
[
0.22647913,
0.06980272,
6.5242424
]
] | -26.578312
|
[
0,
0,
0,
0
] |
[
[
-0.00260186,
-0.00080191,
0.00644905
],
[
0.00484829,
0.00149428,
0.00026841
],
[
-0.0016087,
-0.00049582,
0.00478173
],
[
-0.00063773,
-0.00019655,
-0.0114992
]
] | -0.00001
| 2.515949
|
pbe
| true
|
061c1dc628045ed067bb03f977901f2e_8_Cr1Re1Pb2
|
[
"Cr",
"Sc",
"Zn"
] | 6
|
A3B2C
|
Cr2Sc3Zn
|
Sc3 Zn1 Cr2
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.40947593,
0,
0
],
[
0,
3.40947593,
0
],
[
0,
0,
9.21254904
]
] |
agm002313734
|
[
[
0,
0,
0
],
[
0,
0,
6.312576237690658
],
[
0,
0,
2.8999728023093425
],
[
1.704737965,
1.704737965,
8.053763483333045
],
[
1.704737965,
1.704737965,
1.1587855566669554
],
[
1.704737965,
1.704737965,
4.60627452
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Sc",
"Sc",
"Sc",
"Cr",
"Cr",
"Zn"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.5,
0.16666666666666666
] |
[
[
4.784056,
0,
0
],
[
0,
4.784056,
0
],
[
0,
0,
4.815611
]
] | -38.557346
|
[
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0.03250784
],
[
0,
0,
-0.03250784
],
[
0,
0,
0.0023253
],
[
0,
0,
-0.0023253
],
[
0,
0,
0
]
] | 0.000001
| 5.46175
|
pbe
| true
|
bbf7ad39ef65d4cac9ef8b427a904d6c_123_Sc3Zn1Cr2
|
[
"Cs",
"Cu",
"Tl"
] | 6
|
ABC
|
CsCuTl
|
Cs2 Tl2 Cu2
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.55592488,
-0.19603844,
-0.09143599
],
[
-1.73913255,
4.21548343,
0.09143599
],
[
-2.38880009,
-1.32266389,
12.32690872
]
] |
agm001027569
|
[
[
0.5360837120842706,
2.621031529937887,
11.837216403806961
],
[
-0.009866980103217784,
0.006914695849447391,
5.60416603273065
],
[
0.04140727144832288,
-0.02901785525131047,
11.415766677925069
],
[
0.4726733906742825,
2.6654689338614967,
5.624235860770305
],
[
2.361118891294778,
1.342062638749412,
2.6548431307169587
],
[
-2.067925912486527,
1.4491815921625377,
8.697940145027868
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
|
[
"Tl",
"Tl",
"Cu",
"Cu",
"Cs",
"Cs"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-1.2829605,
0.11593115,
0.01223729
],
[
0.11593115,
-1.1987752,
-0.00857579
],
[
0.01223743,
-0.00857589,
-1.4628493
]
] | -13.276834
|
[
0,
0,
0,
0,
0,
0
] |
[
[
-0.00029339,
0.00020561,
-0.00202159
],
[
-0.00541542,
0.00379508,
-0.00374926
],
[
0.0015736,
-0.00110277,
0.00237533
],
[
0.01035569,
-0.00725718,
0.0153015
],
[
-0.00217805,
0.00152636,
-0.00647843
],
[
-0.00404243,
0.0028329,
-0.00542755
]
] | 0
| 3.16772
|
pbe
| true
|
7e589e4bb158a1c0409a5d9aa9f3810d_8_Cs2Tl2Cu2
|
[
"Cs",
"F",
"Sb"
] | 18
|
A6B2C
|
CsF6Sb2
|
Cs2 Sb4 F12
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.10865532,
-0.3072744,
-0.29747451
],
[
1.53143901,
8.12603408,
-0.44256518
],
[
1.53143901,
-0.17903901,
8.1361071
]
] |
agm003499864
|
[
[
3.0586028400000003,
1.0645968554509948,
6.697783454041919
],
[
6.1129305,
6.575123814549005,
0.6982839559580817
],
[
4.3011809406912445,
4.976344941433694,
5.379930729680568
],
[
1.8160247393087552,
2.2550120376459732,
2.7453891712513974
],
[
4.870352399308755,
2.6633757285663067,
2.0161366803194323
],
[
7.355508600691244,
5.384708632354027,
4.650678238748603
],
[
4.55569584902407,
4.608048090099742,
2.509405286545851
],
[
7.67016515097593,
4.828689172761816,
2.7230094740493174
],
[
4.61583749097593,
3.031672579900258,
4.886662123454149
],
[
1.5013681890240698,
2.8110314972381847,
4.673057935950682
],
[
6.670257017009372,
7.013435117067563,
3.7918974828133707
],
[
5.555603982990628,
3.4689327732179516,
0.3604397900349789
],
[
2.501276322990628,
0.6262855529324368,
3.60416992718663
],
[
3.6159293570093722,
4.170787896782048,
7.035627619965021
],
[
5.273605370617095,
6.206417146345452,
6.720559022956464
],
[
0.8436003093829053,
0.875231754706566,
1.5594008823620094
],
[
3.897927969382906,
1.4333035236545484,
0.675508387043536
],
[
8.327933030617094,
6.764488915293435,
5.836666527637991
]
] |
[{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
|
[
"Cs",
"Cs",
"Sb",
"Sb",
"Sb",
"Sb",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] |
2023-11-16 06:57:59
|
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] |
[
[
3.2659068,
-1.2282424,
-1.1890701
],
[
-1.2282423,
2.9586253,
0.30020526
],
[
-1.1890701,
0.30020526,
2.939161
]
] | -81.54585
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0.0023014,
-0.00237721
],
[
0,
-0.0023014,
0.00237721
],
[
0.00208156,
-0.00114947,
0.00083075
],
[
-0.00208156,
-0.00079307,
0.00117579
],
[
-0.00208156,
0.00114947,
-0.00083075
],
[
0.00208156,
0.00079307,
-0.00117579
],
[
0.00057294,
-0.00011239,
-0.00418153
],
[
-0.00057294,
0.00418298,
-0.00002316
],
[
-0.00057294,
0.00011239,
0.00418153
],
[
0.00057294,
-0.00418298,
0.00002316
],
[
0.00251906,
-0.00049136,
0.00201766
],
[
-0.00251906,
-0.00200068,
0.00055648
],
[
-0.00251906,
0.00049136,
-0.00201766
],
[
0.00251906,
0.00200068,
-0.00055648
],
[
0.00044621,
0.00293272,
0.00515462
],
[
-0.00044621,
-0.00524694,
-0.00276416
],
[
-0.00044621,
-0.00293272,
-0.00515462
],
[
0.00044621,
0.00524694,
0.00276416
]
] | -0
| 4.256372
|
pbe
| true
|
acf735ea2fafcdf160f002a2a13061b5_15_Cs2Sb4F12
|
[
"Cs",
"F",
"Zn"
] | 13
|
A9B3C
|
CsF9Zn3
|
Cs1 Zn3 F9
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.9367434,
0,
0
],
[
0,
6.53019355,
-3.77020887
],
[
0,
0,
7.54041774
]
] |
agm006024291
|
[
[
0,
0,
0
],
[
1.9683717,
0,
3.77020887
],
[
1.9683717,
3.265096775,
-1.885104435
],
[
1.9683717,
3.265096775,
1.885104435
],
[
0,
0,
3.77020887
],
[
1.9683717,
1.3274420070775446,
2.299196994074847
],
[
1.9683717,
1.3274420070775446,
5.24122082132933
],
[
1.9683717,
3.875309470542976,
3.7702089077020884
],
[
0,
3.265096775,
-1.885104435
],
[
1.9683717,
2.6548840794570245,
-3.770208878705501e-8
],
[
0,
3.265096775,
1.885104435
],
[
1.9683717,
5.202751542922456,
-1.47101195132933
],
[
1.9683717,
5.202751542922456,
1.471011875925153
]
] |
[{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
|
[
"Cs",
"Zn",
"Zn",
"Zn",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] |
2023-11-16 06:57:59
|
[
0.07692307692307693,
0.6923076923076923,
0.23076923076923078
] |
[
[
2.4301798,
0,
0
],
[
0,
2.0370524,
0
],
[
0,
0,
2.0370522
]
] | -48.353395
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00134052,
-0.00232185
],
[
0,
-0.00134052,
0.00232185
],
[
0,
0.00268105,
0
],
[
0,
0,
0
],
[
0,
-0.00268105,
0
],
[
0,
0,
0
],
[
0,
0.00134052,
-0.00232185
],
[
0,
0.00134052,
0.00232185
]
] | -0.004677
| 7.832093
|
pbe
| true
|
783e322f2c336297170c7eb857044dd9_191_Cs1Zn3F9
|
[
"Cs",
"Hf",
"Li"
] | 8
|
A2BC
|
CsHf2Li
|
Cs2 Li2 Hf4
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.21085865,
0,
0
],
[
0,
4.21085865,
0
],
[
2.10542933,
2.10542933,
12.64048676
]
] |
agm002846285
|
[
[
0,
0,
0
],
[
4.2108586525,
2.1054293275,
6.32024338
],
[
1.0989624821943635,
1.05271466375,
3.16012169
],
[
3.111896170305636,
3.1581439887499996,
3.16012169
],
[
3.1581439912500002,
5.2173254978056365,
9.48036507
],
[
5.26357331625,
3.2043918096943638,
9.48036507
],
[
2.105429325,
2.105429325,
0
],
[
2.1054293275,
4.2108586525,
6.32024338
]
] |
[{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
|
[
"Cs",
"Cs",
"Hf",
"Hf",
"Hf",
"Hf",
"Li",
"Li"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
0.10763561,
0,
0
],
[
0,
0.10763561,
0
],
[
0,
0,
0.29994142
]
] | -36.27225
|
[
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.03931294,
0,
0
],
[
-0.03931294,
0,
0
],
[
0,
-0.03931294,
0
],
[
0,
0.03931294,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000158
| 10.519465
|
pbe
| true
|
40581d9e3148c27869a06360613d8b2a_122_Cs2Li2Hf4
|
[
"Cs",
"I",
"N"
] | 17
|
A12B4C
|
Cs4IN12
|
Cs4 I1 N12
| 3
|
[
1,
1,
1
] | 3
|
[
[
8.06103061,
-0.00001178,
-2.85002398
],
[
-4.03053526,
6.9810934,
-2.85005118
],
[
0.0000136,
-0.00001,
8.55011095
]
] |
agm006021421
|
[
[
-2.01526763,
3.4905467,
-1.42502559
],
[
0.0000068,
-0.000005,
4.275055475
],
[
4.030515305,
-0.00000589,
-1.42501199
],
[
2.015254475,
3.49053581,
1.4250178950000003
],
[
0,
0,
0
],
[
5.079072283667365,
1.0047426692463777,
2.3609129127438897
],
[
5.119814735428757,
3.084841285257962,
-1.1516403087398364
],
[
1.2009331274556254,
4.089597244059417,
-1.6983943866440758
],
[
-0.6208462333198436,
3.0848328337051694,
3.3391694377910817
],
[
2.829575822544374,
2.891474375940584,
4.548430176644076
],
[
-1.089305785428757,
3.8962303347420377,
4.001676098739837
],
[
1.6693815605611226,
4.9009945382321884,
-2.360908536429029
],
[
2.3611273894388773,
2.080077081767812,
5.210944326429029
],
[
4.651355183319844,
3.89623878629483,
-0.48913364779108104
],
[
4.142157106541862,
1.0047382195992534,
1.6984059404441696
],
[
-0.1116521870508113,
5.976326419329126,
1.1516269995200412
],
[
-1.0485713947115751,
5.976328950775402,
0.48911717716914127
]
] |
[{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
|
[
"Cs",
"Cs",
"Cs",
"Cs",
"I",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N"
] |
2023-11-16 06:57:59
|
[
0.23529411764705882,
0.058823529411764705,
0.7058823529411765
] |
[
[
0.23531497,
-8.8e-7,
7.5e-7
],
[
-8.8e-7,
0.2353164,
-5.3e-7
],
[
7.5e-7,
-5.3e-7,
0.23532003
]
] | -109.058858
|
[
0.009,
0.009,
0.009,
0.009,
0.007,
0.138,
0.138,
0.138,
0.138,
0.138,
0.138,
0.138,
0.138,
0.138,
0.138,
0.138,
0.138
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01894789,
0.00019234,
-0.01363385
],
[
-0.00975149,
0.01650553,
0.01331978
],
[
0.00941838,
0.01669782,
-0.01331982
],
[
-0.00930742,
0.01650553,
0.01363378
],
[
-0.00941838,
-0.01669782,
0.01331982
],
[
0.00975149,
-0.01650553,
-0.01331978
],
[
-0.00964041,
-0.01631324,
0.01363382
],
[
0.00964041,
0.01631324,
-0.01363382
],
[
0.00930742,
-0.01650553,
-0.01363378
],
[
0.01916993,
0.00019223,
0.01331984
],
[
-0.01916993,
-0.00019223,
-0.01331984
],
[
0.01894789,
-0.00019234,
0.01363385
]
] | 3.087349
| 10.517522
|
pbe
| true
|
78e9f706d19665c5f6ca18b108b1f9ab_204_Cs4I1N12
|
[
"Cs",
"In",
"La"
] | 10
|
A2B2C
|
CsIn2La2
|
Cs2 La4 In4
| 3
|
[
1,
1,
1
] | 3
|
[
[
10.35931124,
0,
0
],
[
0,
10.35931124,
0
],
[
0,
0,
3.45172641
]
] |
agm002983957
|
[
[
0,
0,
0
],
[
5.17965562,
5.17965562,
0
],
[
3.4858925897000277,
8.665548209700027,
0
],
[
8.665548209700027,
6.873418650299973,
0
],
[
6.873418650299973,
1.6937630302999722,
0
],
[
1.6937630302999722,
3.4858925897000277,
0
],
[
1.331439800501116,
6.511095420501116,
1.725863205
],
[
6.511095420501116,
9.027871439498885,
1.725863205
],
[
9.027871439498885,
3.848215819498884,
1.725863205
],
[
3.848215819498884,
1.331439800501116,
1.725863205
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
|
[
"Cs",
"Cs",
"In",
"In",
"In",
"In",
"La",
"La",
"La",
"La"
] |
2023-11-16 06:57:59
|
[
0.2,
0.4,
0.4
] |
[
[
1.7624321,
0,
0
],
[
0,
1.7624321,
0
],
[
0,
0,
3.1288733
]
] | -33.87322
|
[
-0.001,
-0.001,
0,
-0.002,
0,
-0.002,
0.09,
0.083,
0.09,
0.083
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00034988,
-0.00034988,
0
],
[
-0.00034988,
0.00034988,
0
],
[
0.00034988,
0.00034988,
0
],
[
0.00034988,
-0.00034988,
0
],
[
-0.00092973,
-0.00092973,
0
],
[
-0.00092973,
0.00092973,
0
],
[
0.00092973,
0.00092973,
0
],
[
0.00092973,
-0.00092973,
0
]
] | 0.665414
| 8.16644
|
pbe
| true
|
63e67aad9c43c68512ef3e7ff291dcfb_127_Cs2La4In4
|
[
"Cs",
"K",
"Na"
] | 14
|
A8B5C
|
Cs8KNa5
|
Cs8 K1 Na5
| 3
|
[
1,
1,
1
] | 3
|
[
[
10.82937443,
0.00000164,
-3.78386399
],
[
-5.37479808,
9.37715515,
-3.84362625
],
[
-0.0797802,
-5.3e-7,
11.47112037
]
] |
agm006106395
|
[
[
-2.7092565413522154,
7.143503668487629,
-2.9921712818717197
],
[
9.882392912684828,
0.8579204021924333,
4.32107583119169
],
[
6.788153981016763,
2.2593006383266574,
0.3146580467998027
],
[
4.795196216372987,
3.692640548067645,
6.206703098982649
],
[
2.0488131937437686,
5.684515863642887,
-1.3124081713175446
],
[
1.9090080267098526,
8.519236520384327,
4.111200628132389
],
[
1.6674479019575357,
2.233651928935612,
2.2471550825476396
],
[
-2.8825712002250654,
7.117855469962788,
2.478307438084936
],
[
-0.03989058249999993,
4.6885775875,
5.735561154999999
],
[
-1.8318056886422074,
3.5805876065114157,
0.03491138086624512
],
[
4.567268525501557,
8.283220984149281,
-3.8600985728130355
],
[
4.81565989065484,
5.796568406600609,
2.0989068854839465
],
[
5.374797115,
5.55e-7,
3.8436281899999996
],
[
3.19846957248581,
1.0939355227386958,
9.413540566462844
]
] |
[{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
|
[
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"K",
"Na",
"Na",
"Na",
"Na",
"Na"
] |
2023-11-16 06:57:59
|
[
0.5714285714285714,
0.07142857142857142,
0.35714285714285715
] |
[
[
0.11014038,
1.8e-7,
0.03193591
],
[
-1.6e-7,
0.06548231,
2.5e-7
],
[
0.03193591,
-2.2e-7,
0.08832033
]
] | -13.868988
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0.00002545,
0.00083578,
-0.00018753
],
[
-0.00041428,
0.00016734,
0.00073124
],
[
-0.00115269,
0.00175701,
-0.00058732
],
[
0.00001852,
-0.00019277,
0.00217329
],
[
0.00206258,
0.00019277,
-0.00068505
],
[
0.00055805,
-0.00016734,
-0.00062843
],
[
-0.00016923,
-0.00083578,
0.00008471
],
[
-0.00092842,
-0.00175701,
-0.00090092
],
[
0,
0,
0
],
[
-0.00325591,
-0.00025987,
0.00148314
],
[
0.00160365,
-0.00310033,
0.00082732
],
[
0.00035094,
0.00025987,
-0.00356055
],
[
0,
0,
0
],
[
0.00130133,
0.00310033,
0.00125009
]
] | -0
| 11.041295
|
pbe
| true
|
1afe8016e165183209cfe49adfc3a31a_82_Cs8K1Na5
|
[
"Cs",
"K",
"Rb"
] | 19
|
A12B5C2
|
Cs5K2Rb12
|
Cs5 K2 Rb12
| 3
|
[
1,
1,
1
] | 3
|
[
[
12.20075112,
0.30481757,
0.26828306
],
[
-0.42642417,
11.66090695,
6.14366529
],
[
-0.65159519,
0.46788171,
13.21976781
]
] |
agm005643110
|
[
[
6.279508187373274,
9.262323785140955,
11.16171633129843
],
[
11.479125150664606,
8.77768364400397,
12.442494196066344
],
[
6.10037556,
0.152408785,
0.13414153
],
[
-0.3563933906646062,
3.6559225859960303,
7.189221963933658
],
[
4.843223572626725,
3.1712824448590444,
8.469999828701571
],
[
11.26152502377269,
8.638194412372185,
17.63206553717981
],
[
-0.138793263772689,
3.7954118176278144,
1.9996506228201931
],
[
0.7682509409284639,
1.367947310492793,
11.609959143682522
],
[
8.665036356043384,
4.439094448951463,
11.609083015604279
],
[
8.397701027166631,
11.749590930610719,
15.460691100602942
],
[
3.3118757633429268,
5.3939534808384355,
12.655181666471465
],
[
3.141859069413858,
10.043194746532885,
15.104680861633353
],
[
7.322092009604186,
7.044055273897585,
15.444437727771122
],
[
3.800639750395813,
5.389550956102414,
4.1872784322288785
],
[
7.810855996657073,
7.039652749161564,
6.976534493528536
],
[
7.980872690586143,
2.3904114834671155,
4.527035298366649
],
[
2.4576954039566155,
7.994511781048536,
8.022633144395723
],
[
2.7250307328333685,
0.6840152993892805,
4.17102505939706
],
[
10.354480819071537,
11.065658919507207,
8.021757016317478
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
|
[
"Cs",
"Cs",
"Cs",
"Cs",
"Cs",
"K",
"K",
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Rb"
] |
2023-11-16 06:57:59
|
[
0.2631578947368421,
0.10526315789473684,
0.631578947368421
] |
[
[
0.17540374,
0.02136214,
-0.04059277
],
[
0.02136215,
0.16455892,
0.02334138
],
[
-0.04059279,
0.02334138,
0.12895508
]
] | -17.742051
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.00296677,
0.00071182,
-0.00155698
],
[
-0.00125704,
0.00049779,
-0.00103207
],
[
0,
0,
0
],
[
0.00125704,
-0.00049779,
0.00103207
],
[
0.00296677,
-0.00071182,
0.00155698
],
[
0.00004312,
-0.00117926,
-0.0006213
],
[
-0.00004312,
0.00117926,
0.0006213
],
[
0.00038892,
-0.00042333,
0.0008305
],
[
-0.00050565,
-0.00184954,
0.00056218
],
[
-0.00059343,
0.00055071,
0.00182677
],
[
-0.00067229,
0.00154452,
-0.00084253
],
[
-0.00060795,
-0.0002151,
-0.0017696
],
[
0.00113268,
0.00033482,
-0.00055689
],
[
-0.00113268,
-0.00033482,
0.00055689
],
[
0.00067229,
-0.00154452,
0.00084253
],
[
0.00060795,
0.0002151,
0.0017696
],
[
0.00050565,
0.00184954,
-0.00056218
],
[
0.00059343,
-0.00055071,
-0.00182677
],
[
-0.00038892,
0.00042333,
-0.0008305
]
] | -0.000001
| 18.001148
|
pbe
| true
|
394e81852740f99fd90707be6a245441_12_Cs5K2Rb12
|
[
"Cs",
"K",
"Zn"
] | 4
|
A2BC
|
CsK2Zn
|
Cs1 K2 Zn1
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.77448576,
0,
0
],
[
2.38724288,
4.13482596,
0
],
[
2.38724288,
1.37827532,
15.64936819
]
] |
agm001981864
|
[
[
4.77448576,
2.75655064,
7.824684095
],
[
0,
0,
0
],
[
2.3872452433704514,
1.378276684492567,
12.042867848290765
],
[
7.16172627662955,
4.134824595507433,
3.606500341709236
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
|
[
"Cs",
"Zn",
"K",
"K"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
0.5313617,
0,
0
],
[
0,
0.5313617,
0
],
[
0,
0,
0.43934688
]
] | -3.179792
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00389771
],
[
0,
0,
0.00389771
]
] | 0.000043
| 4.199183
|
pbe
| true
|
f84b4d328797c1f186d55a49946b9bd3_166_Cs1K2Zn1
|
[
"Cs",
"Li",
"Zn"
] | 5
|
A2B2C
|
CsLi2Zn2
|
Cs1 Li2 Zn2
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.93302778,
0,
0
],
[
0,
4.93302778,
0
],
[
2.46651389,
2.46651389,
5.91868285
]
] |
agm002929694
|
[
[
0,
0,
0
],
[
2.466513865334861,
2.466513865334861,
1.4073325115204713
],
[
4.933027804665139,
4.933027804665139,
4.511350338479528
],
[
4.93302778,
2.46651389,
2.959341425
],
[
2.46651389,
4.93302778,
2.959341425
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
|
[
"Cs",
"Zn",
"Zn",
"Li",
"Li"
] |
2023-11-16 06:57:59
|
[
0.2,
0.4,
0.4
] |
[
[
0.90461093,
0,
0
],
[
0,
0.90461093,
0
],
[
0,
0,
0.6590525
]
] | -6.516699
|
[
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0.00480268
],
[
0,
0,
-0.00480268
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0
| 2.746164
|
pbe
| true
|
514331b79f72197b216d76a610fd391d_139_Cs1Li2Zn2
|
[
"Cs",
"Lu",
"Pr"
] | 4
|
A2BC
|
CsLuPr2
|
Cs1 Pr2 Lu1
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.72052085,
0,
0
],
[
1.86026043,
3.22206557,
0
],
[
1.86026043,
1.07402186,
13.4436424
]
] |
agm002011331
|
[
[
1.8602622892909813,
1.0740229330524111,
9.533778945949663
],
[
5.5807794207090184,
3.2220644969475885,
3.909863454050336
],
[
0,
0,
0
],
[
3.720520855,
2.148043715,
6.7218212
]
] |
[{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
|
[
"Pr",
"Pr",
"Cs",
"Lu"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
0.6165193,
0,
0
],
[
0,
0.6165193,
0
],
[
0,
0,
0.514298
]
] | -13.784769
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0.0013879
],
[
0,
0,
-0.0013879
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000047
| 4.832093
|
pbe
| true
|
511e8e4f9809d1a47febcf6f90c25cc4_166_Cs1Pr2Lu1
|
[
"Cs",
"Na",
"P"
] | 4
|
A2BC
|
CsNa2P
|
Cs1 Na2 P1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.82266968,
3.82266968
],
[
3.82266968,
0,
3.82266968
],
[
3.82266968,
3.82266968,
0
]
] |
agm002709182
|
[
[
3.82266968,
3.82266968,
3.82266968
],
[
0,
0,
0
],
[
1.91133484,
1.91133484,
1.91133484
],
[
5.73400452,
5.73400452,
5.73400452
]
] |
[{"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
|
[
"Cs",
"P",
"Na",
"Na"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
0.48886517,
0,
0
],
[
0,
0.48886517,
0
],
[
0,
0,
0.48886517
]
] | -9.465755
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0
| 0
|
pbe
| true
|
612d665c9d713e7e39ab671973a42a68_225_Cs1Na2P1
|
[
"Cs",
"Ni",
"Os"
] | 8
|
A2BC
|
CsNi2Os
|
Cs2 Ni4 Os2
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.28874158,
0.00025156,
0.00059783
],
[
-2.12346083,
3.72610853,
0.00233476
],
[
-0.46344236,
-1.28540301,
13.30454995
]
] |
agm002112120
|
[
[
2.996179297831833,
-0.2867814687528369,
9.518996702702688
],
[
0.21565737336336668,
2.3131473876393813,
1.1047618549735294
],
[
1.937217290719477,
0.40757918034785495,
4.075986824170758
],
[
1.9675847611235175,
2.8833107947237133,
4.076611838114109
],
[
-0.9229184224262688,
2.8649288232789853,
6.553052382401796
],
[
1.2290251351495052,
1.614276234588821,
6.551630775844031
],
[
-0.19750391331978842,
1.6363474053681515,
4.3493468120688785
],
[
3.3644766361417657,
0.3860891429570431,
6.274875198556263
]
] |
[{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
|
[
"Cs",
"Cs",
"Ni",
"Ni",
"Ni",
"Ni",
"Os",
"Os"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
-3.0474107,
0.02555447,
-0.00136769
],
[
0.02555291,
-3.2135909,
-0.09208357
],
[
-0.00137004,
-0.09208464,
-3.119083
]
] | -44.370054
|
[
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.00128332,
0.00077857,
0.0046803
],
[
-0.00204906,
0.00127122,
0.00735193
],
[
0.00094164,
-0.00161891,
-0.00410014
],
[
-0.00527994,
-0.00168738,
0.00193319
],
[
-0.00316825,
-0.00088116,
-0.01150931
],
[
0.00837077,
-0.00135471,
-0.01172174
],
[
0.00000465,
0.00090587,
0.0099224
],
[
0.00246351,
0.00258649,
0.00344338
]
] | 0.00014
| 6.256163
|
pbe
| true
|
41f1a83e152415e17f3fffb0b877a04b_1_Cs2Ni4Os2
|
[
"Cs",
"O",
"Pa"
] | 18
|
A6B2C
|
CsO6Pa2
|
Cs2 Pa4 O12
| 3
|
[
1,
1,
1
] | 3
|
[
[
8.11761985,
0,
0
],
[
4.05880993,
7.03006501,
0
],
[
4.05880993,
2.343355,
6.62800885
]
] |
agm003497194
|
[
[
8.117619855,
4.686710005,
3.314004425
],
[
12.1764297825,
7.0300650075,
4.9710066374999995
],
[
2.02940496375,
1.17167750125,
0.82850110625
],
[
4.05880992875,
4.68671000625,
0.82850110625
],
[
4.05880992875,
2.34335500125,
4.142505531249999
],
[
6.0882148887500005,
1.17167750125,
0.82850110625
],
[
5.608908486108978,
3.238304819484648,
5.362358679369931
],
[
10.626331223891022,
6.135115190515352,
1.2656501706300685
],
[
5.6089084861089775,
6.135115190515352,
1.2656501706300685
],
[
8.117619858090452,
7.583520372940252,
5.362358679369931
],
[
5.608908483608978,
3.238304821984648,
0.39135204186993144
],
[
4.0588099255904515,
0.5534553654402519,
0.39135204186993144
],
[
10.626331223891022,
3.238304819484648,
5.362358679369931
],
[
2.5087113713910214,
1.4484051830153517,
2.9226523831300684
],
[
5.608908483608978,
1.4484051830153517,
2.9226523831300684
],
[
4.058809929409548,
4.133254639559748,
2.9226523831300684
],
[
8.117619851909549,
1.7898996370597482,
1.2656501706300685
],
[
2.5087113713910214,
3.238304821984648,
0.39135204186993144
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
|
[
"Cs",
"Cs",
"Pa",
"Pa",
"Pa",
"Pa",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.1111111111111111,
0.6666666666666666,
0.2222222222222222
] |
[
[
0.60309875,
0,
0
],
[
0,
0.60309875,
0
],
[
0,
0,
0.60309875
]
] | -154.074453
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00223955,
-0.001293,
0.00182858
],
[
0.00223955,
0.001293,
-0.00182858
],
[
-0.00223955,
0.001293,
-0.00182858
],
[
0,
0.00258601,
0.00182858
],
[
-0.00223955,
-0.001293,
0.00182858
],
[
0,
0.00258601,
0.00182858
],
[
0.00223955,
-0.001293,
0.00182858
],
[
0.00223955,
0.001293,
-0.00182858
],
[
-0.00223955,
0.001293,
-0.00182858
],
[
0,
-0.00258601,
-0.00182858
],
[
0,
-0.00258601,
-0.00182858
],
[
0.00223955,
-0.001293,
0.00182858
]
] | 0.001944
| 20.09516
|
pbe
| true
|
17289cc6829906c0bede8bab74dfdc9c_227_Cs2Pa4O12
|
[
"Cs",
"Pd",
"Sc"
] | 8
|
A2BC
|
CsPd2Sc
|
Cs2 Sc2 Pd4
| 3
|
[
1,
1,
1
] | 3
|
[
[
7.8971845,
0,
0
],
[
0,
7.8971845,
0
],
[
3.94859225,
3.94859225,
3.93647454
]
] |
agm002887650
|
[
[
0,
0,
0
],
[
7.8971845,
3.94859225,
1.96823727
],
[
3.94859225,
3.94859225,
0
],
[
3.94859225,
7.8971845,
1.96823727
],
[
5.28241297094897,
1.974296125,
0.984118635
],
[
2.61477152905103,
5.922888375,
0.984118635
],
[
5.922888374999999,
6.56336377905103,
2.952355905
],
[
9.871480625,
9.231005220948969,
2.952355905
]
] |
[{"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
|
[
"Cs",
"Cs",
"Sc",
"Sc",
"Pd",
"Pd",
"Pd",
"Pd"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
2.6587994,
0,
0
],
[
0,
2.6587994,
0
],
[
0,
0,
3.0788028
]
] | -34.645975
|
[
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00185342,
0,
0
],
[
-0.00185342,
0,
0
],
[
0,
-0.00185342,
0
],
[
0,
0.00185342,
0
]
] | 0
| 0
|
pbe
| true
|
cfd962ae7f3761f34270db69818008c6_122_Cs2Sc2Pd4
|
[
"Cs",
"Rh",
"Zn"
] | 8
|
A2BC
|
CsRhZn2
|
Cs2 Zn4 Rh2
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.64718855,
0,
0
],
[
0,
5.64718855,
0
],
[
2.82359427,
2.82359427,
7.97613431
]
] |
agm002904264
|
[
[
0,
0,
0
],
[
5.647188547500001,
2.8235942725000003,
3.988067155
],
[
2.8238751649084772,
1.4117971362500001,
1.9940335775
],
[
2.8233133825915226,
4.23539141125,
1.9940335775
],
[
4.23539140875,
5.646907655091523,
5.9821007325
],
[
7.05898568375,
5.6474694374084775,
5.9821007325
],
[
2.823594275,
2.823594275,
0
],
[
2.8235942725000003,
5.647188547500001,
3.988067155
]
] |
[{"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
|
[
"Cs",
"Cs",
"Zn",
"Zn",
"Zn",
"Zn",
"Rh",
"Rh"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
2.9867172,
0,
0
],
[
0,
2.9867172,
0
],
[
0,
0,
3.1187625
]
] | -20.445919
|
[
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.0005013,
0,
0
],
[
0.0005013,
0,
0
],
[
0,
0.0005013,
0
],
[
0,
-0.0005013,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0
| 1.976893
|
pbe
| true
|
fd2972e63775a5e40353e55cf926121e_141_Cs2Zn4Rh2
|
[
"Cs",
"Si",
"Zn"
] | 5
|
A2B2C
|
CsSi2Zn2
|
Cs1 Zn2 Si2
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.67000817,
0,
0
],
[
0,
4.67000817,
0
],
[
2.33500408,
2.33500408,
5.14174384
]
] |
agm002945637
|
[
[
0,
0,
0
],
[
4.670008167500001,
2.3350040825000002,
2.57087192
],
[
2.3350040825000002,
4.670008167500001,
2.57087192
],
[
2.335004060448862,
2.335004060448862,
1.2351466716159345
],
[
4.670008189551138,
4.670008189551138,
3.9065971683840655
]
] |
[{"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}]
|
[
"Cs",
"Zn",
"Zn",
"Si",
"Si"
] |
2023-11-16 06:57:59
|
[
0.2,
0.4,
0.4
] |
[
[
3.5935562,
0,
0
],
[
0,
3.5935562,
0
],
[
0,
0,
-0.70341307
]
] | -13.375554
|
[
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.03206618
],
[
0,
0,
0.03206618
]
] | 0
| 2.615944
|
pbe
| true
|
d547da88bdb5de04925c4f8d2e6ec355_139_Cs1Zn2Si2
|
[
"Cu",
"Dy",
"In"
] | 12
|
A8B3C
|
Cu8DyIn3
|
Dy1 In3 Cu8
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.07363822,
0,
0
],
[
-2.53681911,
4.39389959,
0
],
[
0,
0,
8.44039845
]
] |
agm003585766
|
[
[
0,
0,
4.792802270550823
],
[
2.5368191353681917,
1.4646331820203347,
3.6463538372013224
],
[
2.5368191353681917,
1.4646331820203347,
0.520690374884097
],
[
0,
0,
7.945525734702732
],
[
-2.5368191218721517e-8,
2.9292664079796653,
4.1749450158625105
],
[
-2.5368191218721517e-8,
2.9292664079796653,
0.0017050448908845
],
[
2.536819135368191,
0.0055418058578875,
6.3593098374364025
],
[
1.2732089377060178,
2.1941788701015583,
6.3593098374364025
],
[
3.800429333030365,
2.1941788701015583,
6.3593098374364025
],
[
-2.5368191054131246e-8,
1.4528031346422106,
2.087565099102252
],
[
-1.2786496536512348,
3.6674980446483927,
2.087565099102252
],
[
1.278649602914853,
3.6674980446483927,
2.087565099102252
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Dy",
"In",
"In",
"In",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu"
] |
2023-11-16 06:57:59
|
[
0.6666666666666666,
0.08333333333333333,
0.25
] |
[
[
-6.840158,
0,
0
],
[
0,
-6.840158,
0
],
[
0,
0,
-6.222412
]
] | -47.064591
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0.00162542
],
[
0,
0,
0.00599858
],
[
0,
0,
-0.00047309
],
[
0,
0,
0.00367649
],
[
0,
0,
0.00387868
],
[
0,
0,
0.00082786
],
[
0,
0.00481486,
-0.02125988
],
[
0.00416979,
-0.00240743,
-0.02125988
],
[
-0.00416979,
-0.00240743,
-0.02125988
],
[
0,
-0.00528184,
0.0160819
],
[
-0.00457421,
0.00264092,
0.0160819
],
[
0.00457421,
0.00264092,
0.0160819
]
] | 0
| 3.061683
|
pbe
| true
|
a2a059abe3af9f95dce66f9d2a4c7195_156_Dy1In3Cu8
|
[
"Cu",
"Dy",
"Li"
] | 12
|
A7B3C2
|
Cu7Dy3Li2
|
Li2 Dy3 Cu7
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.02339941,
-1e-8,
1.57230062
],
[
2.26563763,
4.48346144,
1.57230062
],
[
0.02723826,
0.01675399,
8.72384347
]
] |
agm005616265
|
[
[
4.894480184564003,
3.010577635504848,
10.795055840137483
],
[
2.421795115435997,
1.4896377844951516,
1.073388869862517
],
[
0,
0,
0
],
[
6.2915946398193405,
3.869937995034187,
6.331356482626006
],
[
1.0246806601806593,
0.6302774249658132,
5.537088227373994
],
[
3.65813765,
2.25010771,
5.934222355
],
[
5.5600071437392735,
1.8725646130478033,
4.270260721707436
],
[
4.1789496902544085,
4.117833909997215,
4.270260721707436
],
[
3.0443427207549316,
1.8725646180556959,
3.482869473443101
],
[
1.756268156260726,
2.627650806952197,
7.598183988292565
],
[
4.271932579245068,
2.6276508019443043,
8.3855752365569
],
[
3.1373256097455906,
0.38238151000278425,
7.598183988292565
]
] |
[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Li",
"Li",
"Dy",
"Dy",
"Dy",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu"
] |
2023-11-16 06:57:59
|
[
0.5833333333333334,
0.25,
0.16666666666666666
] |
[
[
-5.6670413,
0.06043401,
-0.3139023
],
[
0.06043401,
-5.7281194,
-0.19308013
],
[
-0.3139023,
-0.19308013,
-4.7623925
]
] | -48.103258
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.00106012,
-0.00065208,
0.00338701
],
[
0.00106012,
0.00065208,
-0.00338701
],
[
0,
0,
0
],
[
0.00077979,
0.00047964,
-0.00249137
],
[
-0.00077979,
-0.00047964,
0.00249137
],
[
0,
0,
0
],
[
0.00002719,
-0.00071197,
0.00199103
],
[
-0.00062318,
0.00034538,
0.00199103
],
[
-0.0011575,
-0.00071197,
0.00162023
],
[
-0.00002719,
0.00071197,
-0.00199103
],
[
0.0011575,
0.00071197,
-0.00162023
],
[
0.00062318,
-0.00034538,
-0.00199103
]
] | 0
| 7.232358
|
pbe
| true
|
7058e3197f4e43eb61bdd8daad50be80_166_Li2Dy3Cu7
|
[
"Cu",
"F",
"I"
] | 16
|
A3B3C2
|
Cu3F2I3
|
Cu6 I6 F4
| 3
|
[
1,
1,
1
] | 3
|
[
[
11.21954224,
0,
0
],
[
-1e-7,
8.3317478,
0
],
[
0,
0,
17.61317431
]
] |
agm2000087989
|
[
[
1.9202604853569663,
5.961715650942557,
8.873543461007722
],
[
9.299281611534632,
5.961715567625078,
8.873543461007722
],
[
7.530031767552388,
1.7958417509425562,
8.873543637139466
],
[
3.689510429339208,
1.7958417509425562,
8.873543637139466
],
[
11.219542082620276,
3.764642087830356,
9.239858913803983
],
[
5.609771024815698,
7.930515987830356,
9.239858913803983
],
[
1.7557937031592017,
2.735937350555088,
7.691259839975945
],
[
9.463748471165808,
2.735937433872566,
7.691259839975945
],
[
7.365564885354624,
6.901811250555088,
7.691259839975945
],
[
3.8539771889703833,
6.901811333872566,
7.691259839975945
],
[
-8.4363723e-8,
7.028972635050595,
7.618961282068256
],
[
5.609771085636279,
2.8630986517331163,
7.618961105936513
],
[
6.99628651892782,
0.559297982144734,
10.232135133014344
],
[
4.223255819841896,
0.559297982144734,
10.232135133014344
],
[
1.3865152367323994,
4.725171798827256,
10.232135309146088
],
[
9.833026889841898,
4.725171798827256,
10.232135309146088
]
] |
[{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"I",
"I",
"I",
"I",
"I",
"I",
"F",
"F",
"F",
"F"
] |
2023-11-16 06:57:59
|
[
0.375,
0.25,
0.375
] |
[
[
0.00145822,
0,
0
],
[
0,
-0.03843765,
-0.01169591
],
[
0,
-0.01169598,
-1.2680619
]
] | -50.34331
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0.0106489,
0.00015052,
0.00827841
],
[
-0.0106489,
0.00015052,
0.00827841
],
[
0.0106489,
0.00015052,
0.00827841
],
[
-0.0106489,
0.00015052,
0.00827841
],
[
0,
-0.01172917,
0.04403737
],
[
0,
-0.01172917,
0.04403737
],
[
-0.00122071,
0.00353792,
-0.01393526
],
[
0.00122071,
0.00353792,
-0.01393526
],
[
-0.00122071,
0.00353792,
-0.01393526
],
[
0.00122071,
0.00353792,
-0.01393526
],
[
0,
0.00386625,
-0.01051272
],
[
0,
0.00386625,
-0.01051272
],
[
-0.00099333,
0.00024302,
-0.01110548
],
[
0.00099333,
0.00024302,
-0.01110548
],
[
-0.00099333,
0.00024302,
-0.01110548
],
[
0.00099333,
0.00024302,
-0.01110548
]
] | -0
| 3.797096
|
pbe
| true
|
84fdc4467257e80e4e7fb9f130247cc8_8_Cu6I6F4
|
[
"Cu",
"F",
"Tl"
] | 10
|
A3BC
|
CuF3Tl
|
Tl2 Cu2 F6
| 3
|
[
1,
1,
1
] | 3
|
[
[
17.29846511,
0,
-1.87060236
],
[
6.66574813,
1.53880152,
-4.03662757
],
[
-6.66574813,
1.53880152,
4.03662757
]
] |
agm003062807
|
[
[
21.57348072764815,
1.5388015200000003,
-5.507411182615887
],
[
-4.275015617648153,
1.53880152,
3.636808822615887
],
[
17.262985801660985,
1.53880152,
-4.825703138162389
],
[
0.03547930833901189,
1.53880152,
2.955100778162389
],
[
10.31158376162199,
1.53880152,
0.46223639739389516
],
[
6.986881348378009,
1.5388015199999998,
-2.3328387573938953
],
[
-2.0739371121223695,
1.53880152,
2.431299292061929
],
[
19.372402222122368,
1.53880152,
-4.301901652061929
],
[
10.488631582408846,
1.53880152,
-2.030597946730395
],
[
6.809833527591152,
1.53880152,
0.15999558673039543
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}]
|
[
"Tl",
"Tl",
"Cu",
"Cu",
"F",
"F",
"F",
"F",
"F",
"F"
] |
2023-11-16 06:57:59
|
[
0.2,
0.6,
0.2
] |
[
[
1.6578661,
0,
-0.57096094
],
[
0,
1.5744258,
0
],
[
-0.57096136,
0,
1.222939
]
] | -39.609511
|
[
0.014,
0.014,
0.636,
0.636,
0.112,
0.112,
0.007,
0.007,
0.118,
0.118
] |
[
[
0.0023654,
0,
0.00255282
],
[
-0.0023654,
0,
-0.00255282
],
[
-0.00587467,
0,
0.00175486
],
[
0.00587467,
0,
-0.00175486
],
[
0.00590079,
0,
0.00154397
],
[
-0.00590079,
0,
-0.00154397
],
[
0.00227768,
0,
-0.00356535
],
[
-0.00227768,
0,
0.00356535
],
[
0.00591756,
0,
0.00099879
],
[
-0.00591756,
0,
-0.00099879
]
] | 1.783624
| 2.664156
|
pbe
| true
|
2b4b7dcc1d269b06b413be670a9908b2_12_Tl2Cu2F6
|
[
"Cu",
"Ga",
"Gd"
] | 9
|
ABC
|
CuGaGd
|
Gd3 Ga3 Cu3
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.9239297,
0,
0
],
[
0,
7.16076456,
0
],
[
0,
-3.58038228,
6.20140403
]
] |
agm002268490
|
[
[
1.96196485,
5.062057356917288,
3.6350675121169345
],
[
1.96196485,
0.6170321261654235,
6.20140403
],
[
1.96196485,
1.4816750769172884,
2.566336517883066
],
[
0,
-3.58038230049608e-8,
4.13426937400468
],
[
0,
3.580382315803823,
2.0671346559953196
],
[
1.96196485,
0,
0
],
[
0,
2.704312109555641,
4.684005981220573
],
[
0,
-1.8282419391112823,
6.20140403
],
[
0,
6.284694389555641,
1.5173980487794263
]
] |
[{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]
|
[
"Gd",
"Gd",
"Gd",
"Cu",
"Cu",
"Cu",
"Ga",
"Ga",
"Ga"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-0.8620988,
0,
0
],
[
0,
-3.343302,
0
],
[
0,
0,
-3.343302
]
] | -67.889305
|
[
7.057,
7.052,
7.041,
0.015,
0.015,
0.001,
-0.012,
-0.008,
-0.007
] |
[
[
0,
-0.01139815,
0.01974218
],
[
0,
0.02279631,
0
],
[
0,
-0.01139815,
-0.01974218
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00488956,
0.00846896
],
[
0,
-0.00977911,
0
],
[
0,
0.00488956,
-0.00846896
]
] | 21.778221
| 4.988698
|
pbe
| true
|
316bccb5e8b46fca626a36e44c01239b_189_Gd3Ga3Cu3
|
[
"Cu",
"Ga",
"Tb"
] | 11
|
A5B4C2
|
Cu5Ga4Tb2
|
Tb2 Ga4 Cu5
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.52942587,
0,
0
],
[
2.76471293,
4.64186079,
0
],
[
2.76471293,
0,
7.36920853
]
] |
agm003365714
|
[
[
5.529425868614512,
0,
2.041989702794187
],
[
2.7647129313854877,
0,
5.327218827205813
],
[
5.5294258924566595,
1.3988565458129116,
5.42916887953495
],
[
5.529425837543339,
3.2430042441870883,
1.9400396504650488
],
[
2.764712904529772,
1.3988565458129116,
1.9400396504650488
],
[
8.294138825470228,
3.2430042441870883,
5.42916887953495
],
[
2.764712935,
0,
0
],
[
1.382356465,
2.320930395,
0
],
[
4.1470693999999995,
2.320930395,
0
],
[
4.1470693975,
2.320930395,
3.684604265
],
[
6.9117823325,
2.320930395,
3.684604265
]
] |
[{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]
|
[
"Tb",
"Tb",
"Ga",
"Ga",
"Ga",
"Ga",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu"
] |
2023-11-16 06:57:59
|
[
0.45454545454545453,
0.36363636363636365,
0.18181818181818182
] |
[
[
-3.3894143,
0,
0
],
[
0,
-3.7352457,
0
],
[
0,
0,
-3.8786263
]
] | -45.182167
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
-0.00406182
],
[
0,
0,
0.00406182
],
[
0,
-0.00101627,
0.00024508
],
[
0,
0.00101627,
-0.00024508
],
[
0,
-0.00101627,
-0.00024508
],
[
0,
0.00101627,
0.00024508
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001
| 6.61668
|
pbe
| true
|
bda0a969fdb34dc22502b980726b8962_69_Tb2Ga4Cu5
|
[
"Cu",
"Ga",
"Zn"
] | 8
|
A6BC
|
CuGa6Zn
|
Zn1 Ga6 Cu1
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.89899229,
1.247579,
0
],
[
2.67863264,
5.45925693,
0
],
[
1.33931632,
2.72962846,
5.06406281
]
] |
agm003773249
|
[
[
0,
0,
0
],
[
6.551484453716084,
5.155827286234192,
2.76619579624078
],
[
5.212168106929758,
2.4261987671040277,
2.29786701375922
],
[
4.704773143070242,
7.010265622895972,
2.76619579624078
],
[
3.3654567962839157,
4.280637103765807,
2.29786701375922
],
[
6.272775613365996,
4.90999351446203,
0
],
[
2.3048493166340034,
1.7968424155379688,
0
],
[
4.2888124649999995,
3.353417965,
0
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]
|
[
"Zn",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Cu"
] |
2023-11-16 06:57:59
|
[
0.125,
0.75,
0.125
] |
[
[
-0.04309745,
-0.08970925,
0
],
[
-0.08971016,
0.05508784,
0
],
[
0,
0,
0.23283383
]
] | -23.112839
|
[
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.00233182,
0.00136587,
0.00323159
],
[
0.00233182,
0.00136587,
-0.00323159
],
[
-0.00233182,
-0.00136587,
0.00323159
],
[
-0.00233182,
-0.00136587,
-0.00323159
],
[
0.00365118,
-0.0028281,
0
],
[
-0.00365118,
0.0028281,
0
],
[
0,
0,
0
]
] | 0.000004
| 2.537246
|
pbe
| true
|
752fee20499fa4dcc66bd3e8ab0dee6f_12_Zn1Ga6Cu1
|
[
"Cu",
"Gd",
"P"
] | 12
|
ABC
|
CuGdP
|
Gd4 Cu4 P4
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.15772983,
0,
0
],
[
0,
6.15772983,
0
],
[
0,
0,
6.15772983
]
] |
agm002350432
|
[
[
1.2117137039592207,
1.8671512110407793,
4.290578618959221
],
[
4.290578618959221,
1.2117137039592207,
1.8671512110407793
],
[
1.8671512110407793,
4.290578618959221,
1.2117137039592207
],
[
4.946016126040779,
4.946016126040779,
4.946016126040779
],
[
3.5067229493962766,
2.651006880603724,
5.7298717956037235
],
[
2.651006880603724,
5.7298717956037235,
3.5067229493962766
],
[
0.4278580343962764,
0.4278580343962764,
0.4278580343962764
],
[
5.7298717956037235,
3.5067229493962766,
2.651006880603724
],
[
3.6564682859892708,
5.58012645901073,
0.5776033709892705
],
[
0.5776033709892705,
3.6564682859892708,
5.58012645901073
],
[
2.5012615440107293,
2.5012615440107293,
2.5012615440107293
],
[
5.58012645901073,
0.5776033709892705,
3.6564682859892708
]
] |
[{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"P",
"P",
"P",
"P",
"Gd",
"Gd",
"Gd",
"Gd",
"Cu",
"Cu",
"Cu",
"Cu"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-2.9309747,
0,
0
],
[
0,
-2.9309747,
0
],
[
0,
0,
-2.9309747
]
] | -104.191234
|
[
-0.031,
-0.031,
-0.031,
-0.03,
7.005,
6.988,
6.996,
6.991,
-0.007,
-0.007,
-0.006,
-0.007
] |
[
[
-0.00176362,
0.00176362,
-0.00176362
],
[
-0.00176362,
-0.00176362,
0.00176362
],
[
0.00176362,
-0.00176362,
-0.00176362
],
[
0.00176362,
0.00176362,
0.00176362
],
[
0.00105383,
-0.00105383,
-0.00105383
],
[
-0.00105383,
-0.00105383,
0.00105383
],
[
0.00105383,
0.00105383,
0.00105383
],
[
-0.00105383,
0.00105383,
-0.00105383
],
[
0.0055358,
-0.0055358,
0.0055358
],
[
0.0055358,
0.0055358,
-0.0055358
],
[
-0.0055358,
-0.0055358,
-0.0055358
],
[
-0.0055358,
0.0055358,
0.0055358
]
] | 28.456633
| 7.68917
|
pbe
| true
|
565fad431d3fb373e6e9f64493298764_198_Gd4Cu4P4
|
[
"Cu",
"Ge",
"Pm"
] | 12
|
A3B2C
|
CuGe3Pm2
|
Pm4 Cu2 Ge6
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.64241272,
0.93425334,
-1.59484265
],
[
-1.35794554,
5.55568451,
-1.59484263
],
[
-0.62875029,
-0.95240501,
8.29238961
]
] |
agm005631413
|
[
[
0.07776888000000004,
3.9241242124999998,
2.5513521700000004
],
[
2.6193260870959465,
3.967649907868657,
5.874272963733926
],
[
3.5779480100000005,
1.6134086275,
2.5513521600000004
],
[
1.0363908029040538,
1.5698829321313434,
-0.7715686337339247
],
[
1.008659868777223,
1.5278775905016158,
4.463586378358124
],
[
2.647057021222777,
4.009655249498385,
0.6391179516418773
],
[
2.931649596385365,
0.7930568130823935,
5.551470898709287
],
[
4.078370718078113,
2.530063303496041,
-0.44876657829252
],
[
0.7240672936146357,
4.7444760269176065,
-0.44876656870928644
],
[
-0.42265382807811247,
3.007469536503959,
5.55147090829252
],
[
3.1386936508265753,
4.7543667348013186,
2.8147567194429577
],
[
0.5170232391734249,
0.7831661051986817,
2.287947610557043
]
] |
[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}]
|
[
"Pm",
"Pm",
"Pm",
"Pm",
"Cu",
"Cu",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge"
] |
2023-11-16 06:57:59
|
[
0.16666666666666666,
0.5,
0.3333333333333333
] |
[
[
-0.5567766,
-0.0411376,
0.0113738
],
[
-0.0411376,
-0.59193224,
0.01722853
],
[
0.0113738,
0.01722853,
-0.5772258
]
] | -63.396196
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.00112148,
0.00169877,
-0.00083491
],
[
0,
0,
0
],
[
-0.00112148,
-0.00169877,
0.00083491
],
[
0.00035788,
0.0005421,
0.00158371
],
[
-0.00035788,
-0.0005421,
-0.00158371
],
[
-0.00069245,
0.00110374,
0.00131561
],
[
-0.00128705,
0.00020307,
-0.00131561
],
[
0.00069245,
-0.00110374,
-0.00131561
],
[
0.00128705,
-0.00020307,
0.00131561
],
[
-0.00092964,
-0.00140819,
-0.00411391
],
[
0.00092964,
0.00140819,
0.00411391
]
] | 0
| 4.476389
|
pbe
| true
|
c568d2bd5bc998bb00038dc17fb5ac24_69_Pm4Cu2Ge6
|
[
"Cu",
"Ho",
"Zn"
] | 12
|
A3B2C
|
Cu3Ho2Zn
|
Ho4 Zn2 Cu6
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.53827205,
-0.50229375,
0
],
[
-0.71701061,
5.5145854,
0
],
[
-2.41063072,
-2.50614582,
7.39364271
]
] |
agm003412629
|
[
[
-0.358505305,
2.757292702499999,
3.696821355
],
[
3.6335677905632,
3.7775386634807497,
0
],
[
2.769136025,
-0.2511468725000001,
3.696821355
],
[
1.1876936494368,
1.23475298651925,
0
],
[
2.4106283334755867,
2.506143345583565,
2.4664190241972794
],
[
0.000002386524412860211,
0.0000024844164343230575,
4.927223685802721
],
[
0.8463916391428724,
4.010768082381519,
1.2349988845391004
],
[
-1.5642390808571272,
1.504622260711167,
6.158643825460899
],
[
1.5642390808571276,
-1.5046222523815196,
6.158643825460899
],
[
3.9748698008571273,
1.0015235692888325,
1.2349988845391004
],
[
-0.0000024347370272052305,
-0.0000025295535363178037,
2.445442964083301
],
[
2.4106331547370274,
2.5061483595535363,
4.948199745916699
]
] |
[{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Ho",
"Ho",
"Ho",
"Ho",
"Zn",
"Zn",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu"
] |
2023-11-16 06:57:59
|
[
0.5,
0.3333333333333333,
0.16666666666666666
] |
[
[
-4.1463437,
-0.3672487,
0
],
[
-0.3672487,
-4.1748915,
0
],
[
0,
0,
-3.921903
]
] | -48.832167
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.00136135,
0.00141529,
0
],
[
0,
0,
0
],
[
-0.00136135,
-0.00141529,
0
],
[
0,
0,
-0.00046831
],
[
0,
0,
0.00046831
],
[
-0.0011213,
0.00107857,
0.00527022
],
[
-0.0011213,
0.00107857,
-0.00527022
],
[
0.0011213,
-0.00107857,
-0.00527022
],
[
0.0011213,
-0.00107857,
0.00527022
],
[
0,
0,
-0.00498027
],
[
0,
0,
0.00498027
]
] | 0
| 6.423008
|
pbe
| true
|
7b334db78d71801206c857bc1d63e8bd_69_Ho4Zn2Cu6
|
[
"Cu",
"I",
"Zn"
] | 18
|
A12B5C
|
CuI12Zn5
|
Zn5 Cu1 I12
| 3
|
[
1,
1,
1
] | 3
|
[
[
7.30039357,
0.00138728,
0.11950556
],
[
3.65166277,
5.99859065,
0.06088592
],
[
0.25630434,
0.00222646,
15.34553373
]
] |
agm006060958
|
[
[
3.781376576471869,
0.0018371354300843001,
7.731727739500662
],
[
3.7826365821832977,
3.9985811195899172,
7.7331466680263325
],
[
7.431174142076216,
2.0035134230618734,
7.792572723364155
],
[
7.307121651097371,
4.066417115856366,
0.12368773529985991
],
[
3.908799238277697,
1.9357964683214643,
15.404193911013007
],
[
0.0007943558069999,
0.0000126935411002,
0.0004847518531075
],
[
9.959405711730044,
5.998722253736122,
6.207394687666264
],
[
1.2467414154456233,
0.0036247168489778,
9.318996895711686
],
[
4.907167453434766,
0.0040909130781310995,
13.693130135089282
],
[
6.2981660839663585,
5.998079826042951,
1.8304410929160377
],
[
4.963525243174217,
4.0682018472397266,
13.85841484919822
],
[
2.5917604503223597,
4.062493163151952,
1.6074256508285178
],
[
8.613329145564453,
1.939866697639709,
13.91821454044728
],
[
6.241429752269184,
1.933859456995685,
1.6671127792801286
],
[
4.893637631387602,
2.004681896916793,
9.384490407725583
],
[
8.543816688144675,
4.002368150699557,
9.444034276911815
],
[
2.66238656288028,
2.0000800759403576,
6.082364533870014
],
[
6.3124879414485475,
3.9975089142856217,
6.142111737330119
]
] |
[{"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Cu",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I",
"I"
] |
2023-11-16 06:57:59
|
[
0.05555555555555555,
0.6666666666666666,
0.2777777777777778
] |
[
[
-0.00043097,
-0.00414294,
0.02218095
],
[
-0.00414292,
-0.05180984,
-0.00232168
],
[
0.02218094,
-0.00232165,
-0.01861033
]
] | -35.967564
|
[
0,
0,
0,
-0.002,
-0.002,
0.312,
0,
0,
0.01,
0.01,
0.103,
0.102,
0.103,
0.102,
0.001,
0.001,
0.001,
0.001
] |
[
[
-0.00002589,
-0.00013649,
0.00066227
],
[
-0.0005126,
0.00470945,
-0.00015307
],
[
-0.00005851,
-0.0047978,
0.00071253
],
[
-0.00031523,
0.00494849,
-0.00271909
],
[
0.00010648,
-0.00441229,
0.00093208
],
[
-0.00061193,
0.00051847,
0.0007461
],
[
0.00120101,
0.00104711,
-0.00152523
],
[
-0.00056324,
-0.00131355,
0.00160239
],
[
0.00213729,
-0.00102053,
0.00217462
],
[
-0.00233893,
0.00098835,
-0.00246303
],
[
0.00206729,
-0.00150638,
0.00017716
],
[
-0.00221791,
0.00107574,
0.00085334
],
[
0.00210005,
-0.00095541,
-0.0008776
],
[
-0.00212292,
0.00132023,
-0.00017932
],
[
0.00276906,
-0.00105594,
-0.00246406
],
[
0.00348002,
-0.00130884,
-0.00194723
],
[
-0.00291042,
0.00108767,
0.00214698
],
[
-0.00218361,
0.00081171,
0.00232114
]
] | 0.93829
| 1.980325
|
pbe
| true
|
bb31a70bb257103245bc71db6606ab31_1_Zn5Cu1I12
|
[
"Cu",
"In",
"Si"
] | 4
|
A2BC
|
CuInSi2
|
In1 Cu1 Si2
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.68772023,
-0.03797042,
0.34838261
],
[
-3.26545504,
4.65708133,
0.34838261
],
[
1.05072579,
2.00366953,
2.95114061
]
] |
agm004038556
|
[
[
3.36922301,
0.9828495549999999,
1.6497616099999999
],
[
-1.107364625,
3.3303754299999997,
1.6497616099999999
],
[
0,
0,
0
],
[
1.211132595,
2.309555455,
0.34838261
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Cu",
"In",
"Si",
"Si"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
-2.0949745,
-0.1206953,
0.06404585
],
[
-0.1206953,
-2.2618403,
0.12213151
],
[
0.06404617,
0.1221321,
-2.8628588
]
] | -16.186833
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0
| 1.382072
|
pbe
| true
|
4b4cd17a402ac760fdc518ef56bf0874_69_In1Cu1Si2
|
[
"Cu",
"K",
"Sn"
] | 10
|
A2B2C
|
CuK2Sn2
|
K4 Cu2 Sn4
| 3
|
[
1,
1,
1
] | 3
|
[
[
7.11976338,
0,
0
],
[
0,
7.11976338,
0
],
[
0,
0,
6.00320829
]
] |
agm005505376
|
[
[
4.806803015904244,
1.2469213259042438,
3.001604145
],
[
5.872842054095757,
4.806803015904244,
3.001604145
],
[
2.3129603640957566,
5.872842054095757,
3.001604145
],
[
1.2469213259042438,
2.3129603640957566,
3.001604145
],
[
0,
0,
0
],
[
3.55988169,
3.55988169,
0
],
[
6.07118655826481,
2.5113048682648107,
0
],
[
4.60845851173519,
6.07118655826481,
0
],
[
1.0485768217351896,
4.60845851173519,
0
],
[
2.5113048682648107,
1.0485768217351896,
0
]
] |
[{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"K",
"K",
"K",
"K",
"Cu",
"Cu",
"Sn",
"Sn",
"Sn",
"Sn"
] |
2023-11-16 06:57:59
|
[
0.2,
0.4,
0.4
] |
[
[
-1.2004833,
0,
0
],
[
0,
-1.2004833,
0
],
[
0,
0,
-0.85690933
]
] | -28.735277
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.00051177,
-0.00051177,
0
],
[
0.00051177,
-0.00051177,
0
],
[
0.00051177,
0.00051177,
0
],
[
-0.00051177,
0.00051177,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0020472,
0.0020472,
0
],
[
-0.0020472,
0.0020472,
0
],
[
-0.0020472,
-0.0020472,
0
],
[
0.0020472,
-0.0020472,
0
]
] | 0.000055
| 5.891959
|
pbe
| true
|
1d2e26dd817e40358937a03156ea7039_127_K4Cu2Sn4
|
[
"Cu",
"La",
"Nd"
] | 10
|
A2B2C
|
Cu2LaNd2
|
La2 Nd4 Cu4
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.77111263,
0,
0
],
[
0,
5.07512899,
-0.06432383
],
[
0,
-1.38886878,
11.23625353
]
] |
agm003399292
|
[
[
1.1927781575,
3.1676530291919986,
2.6981997638269375
],
[
3.5783344725,
0.518607180808001,
8.473729936173063
],
[
1.1927781575,
3.091843931619531,
9.87514798429813
],
[
3.5783344725,
0.5944162783804692,
1.2967817157018715
],
[
1.1927781575,
0.5753656168508796,
5.717112142702743
],
[
3.5783344725,
3.1108945931491196,
5.4548175572972575
],
[
1.1927781575,
3.124030909848099,
7.102458685481665
],
[
3.5783344725,
0.5622293001519011,
4.069471014518337
],
[
1.1927781575,
0.5864311697763112,
11.196356479533646
],
[
3.5783344725,
3.099829040223688,
-0.024426779533646196
]
] |
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"La",
"La",
"Nd",
"Nd",
"Nd",
"Nd",
"Cu",
"Cu",
"Cu",
"Cu"
] |
2023-11-16 06:57:59
|
[
0.4,
0.2,
0.4
] |
[
[
-2.8609033,
0,
0
],
[
0,
-2.5286684,
0.04780497
],
[
0,
0.04780566,
-2.3639448
]
] | -46.029516
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
-0.00116537,
-0.00045675
],
[
0,
0.00116537,
0.00045675
],
[
0,
-0.00117778,
-0.00031216
],
[
0,
0.00117778,
0.00031216
],
[
0,
-0.00057784,
-0.00023737
],
[
0,
0.00057784,
0.00023737
],
[
0,
-0.02375281,
-0.01082047
],
[
0,
0.02375281,
0.01082047
],
[
0,
0.01252055,
0.00739617
],
[
0,
-0.01252055,
-0.00739617
]
] | -0.000006
| 9.531474
|
pbe
| true
|
4783d2c6c76f48f4823b09a506ff62e0_11_La2Nd4Cu4
|
[
"Cu",
"N",
"Pd"
] | 5
|
A3BC
|
Cu3NPd
|
Cu3 Pd1 N1
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.60738914,
0,
0
],
[
0,
4.60738914,
0
],
[
0,
0,
4.60738914
]
] |
agm002535113
|
[
[
0,
2.30369457,
0
],
[
0,
0,
2.30369457
],
[
2.30369457,
0,
0
],
[
0,
0,
0
],
[
2.30369457,
2.30369457,
2.30369457
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}]
|
[
"Cu",
"Cu",
"Cu",
"Pd",
"N"
] |
2023-11-16 06:57:59
|
[
0.6,
0.2,
0.2
] |
[
[
0.00032932,
0,
0
],
[
0,
0.00032932,
0
],
[
0,
0,
0.00032932
]
] | -15.495126
|
[
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000007
| 10.671367
|
pbe
| true
|
a5df3c2722ccdbe3ebe558f8799643f1_221_Cu3Pd1N1
|
[
"Cu",
"Na",
"Zr"
] | 4
|
A2BC
|
Cu2NaZr
|
Na1 Zr1 Cu2
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.26168305,
3.26168305
],
[
3.26168305,
0,
3.26168305
],
[
3.26168305,
3.26168305,
0
]
] |
agm002710458
|
[
[
0,
0,
0
],
[
1.630841525,
1.630841525,
1.630841525
],
[
4.8925245749999995,
4.8925245749999995,
4.8925245749999995
],
[
3.26168305,
3.26168305,
3.26168305
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Na",
"Cu",
"Cu",
"Zr"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
-3.9536076,
0,
0
],
[
0,
-3.9536076,
0
],
[
0,
0,
-3.9536076
]
] | -17.076671
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0
| 4.375502
|
pbe
| true
|
e3b6669b85804db58c6da4cdde6efd1a_225_Na1Zr1Cu2
|
[
"Cu",
"Nb",
"Pt"
] | 3
|
ABC
|
CuNbPt
|
Nb1 Cu1 Pt1
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.74793775,
0,
0
],
[
0,
4.38124658,
0
],
[
0,
-2.19062329,
3.79427084
]
] |
agm001260436
|
[
[
0.00016498618251,
0,
0
],
[
1.3720438896473701,
-2.1906233036532606e-8,
2.529513905980903
],
[
1.3757288741701201,
2.190623311906233,
1.2647569340190972
]
] |
[{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Nb",
"Cu",
"Pt"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-4.6083474,
0,
0
],
[
0,
-3.1885724,
0
],
[
0,
0,
-3.1885724
]
] | -21.403882
|
[
0,
0,
0
] |
[
[
0.00081224,
0,
0
],
[
0.00377236,
0,
0
],
[
-0.0045846,
0,
0
]
] | 0
| 1.576857
|
pbe
| true
|
555604de912b8294ede5137ace3b40b5_187_Nb1Cu1Pt1
|
[
"Cu",
"Nd",
"O"
] | 20
|
A3BC
|
CuNdO3
|
Cu4 Nd4 O12
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.39518959,
0,
0
],
[
0,
6.50183946,
0
],
[
0,
0,
7.18464623
]
] |
mp-1173386
|
[
[
5.254198179482448,
5.823651896390596,
5.388484672500001
],
[
0.140991410517552,
0.6781875636094038,
1.7961615575
],
[
2.556603384482448,
3.9291072936094036,
1.7961615575
],
[
2.8385862055175517,
2.572732166390596,
5.388484672500001
],
[
2.697594795,
0,
3.592323115
],
[
0,
3.25091973,
3.592323115
],
[
2.697594795,
0,
0
],
[
0,
3.25091973,
0
],
[
0.5889645227949526,
3.492986984162687,
5.388484672500001
],
[
1.1621429906090446,
5.489405723541284,
0.32679298715338934
],
[
1.1621429906090446,
5.489405723541284,
3.2655301278466107
],
[
1.5354518043909555,
2.2384859935412837,
0.32679298715338934
],
[
1.5354518043909555,
2.2384859935412837,
3.2655301278466107
],
[
2.1086302722050476,
0.2420672541626868,
5.388484672500001
],
[
3.2865593177949526,
6.259772205837313,
1.7961615575
],
[
3.8597377856090445,
4.2633534664587165,
3.9191161021533896
],
[
3.8597377856090445,
4.2633534664587165,
6.857853242846611
],
[
4.233046599390955,
1.0124337364587164,
3.9191161021533896
],
[
4.233046599390955,
1.0124337364587164,
6.857853242846611
],
[
4.806225067205047,
3.008852475837313,
1.7961615575
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Nd",
"Nd",
"Nd",
"Nd",
"Cu",
"Cu",
"Cu",
"Cu",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2019-01-11 01:35:01
|
[
0.2,
0.2,
0.6
] |
[
[
-2.57696552,
0,
0
],
[
0,
-2.25628758,
0
],
[
0,
0,
-4.40474568
]
] | -134.141526
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.01528309,
0.00297067,
0
],
[
0.01528309,
-0.00297067,
0
],
[
-0.01528309,
-0.00297067,
0
],
[
0.01528309,
0.00297067,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00117626,
-0.022242,
0
],
[
0.03741627,
0.0444988,
0.00939138
],
[
0.03741627,
0.0444988,
-0.00939138
],
[
-0.03741627,
0.0444988,
0.00939138
],
[
-0.03741627,
0.0444988,
-0.00939138
],
[
-0.00117626,
-0.022242,
0
],
[
0.00117626,
0.022242,
0
],
[
0.03741627,
-0.0444988,
0.00939138
],
[
0.03741627,
-0.0444988,
-0.00939138
],
[
-0.03741627,
-0.0444988,
0.00939138
],
[
-0.03741627,
-0.0444988,
-0.00939138
],
[
-0.00117626,
0.022242,
0
]
] | 0
| 3.000553
|
pbe
| true
|
4bd53ac011d4830b460b22f7614e5dcc_62_Nd4Cu4O12
|
[
"Cu",
"Ni",
"Pd"
] | 11
|
A8B2C
|
Cu8NiPd2
|
Cu8 Ni1 Pd2
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.21046387,
1.3687428,
0
],
[
2.33847565,
6.1970563,
0
],
[
1.16923782,
3.09852815,
6.35061797
]
] |
agm003519048
|
[
[
3.8163924812619405,
2.501485350804373,
1.648091672559818
],
[
4.985630303857107,
5.600013500804373,
4.7025262974401825
],
[
2.2693622607510395,
3.221129931233126,
0
],
[
4.443707571368548,
6.881427669014718,
2.4628628123316196
],
[
3.2744697686314512,
3.7828995809852812,
3.88775515766838
],
[
5.448815079248961,
7.443197318766874,
6.35061797
],
[
2.732547036142892,
5.064313749195627,
1.648091672559818
],
[
3.9017848587380595,
8.162841899195627,
4.7025262974401825
],
[
2.105231935,
0.6843714,
0
],
[
1.1692366422114795,
3.0985250204865684,
2.3602925843621967
],
[
6.548940697788521,
7.565802229513431,
3.9903253856378034
]
] |
[{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]
|
[
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Ni",
"Pd",
"Pd"
] |
2023-11-16 06:57:59
|
[
0.7272727272727273,
0.09090909090909091,
0.18181818181818182
] |
[
[
-10.032358,
-0.3632307,
0
],
[
-0.36321482,
-10.34087,
1e-8
],
[
0,
1e-8,
-9.4050255
]
] | -47.526477
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.00215331,
0.00185636,
-0.00241411
],
[
-0.00215331,
0.00185636,
0.00241411
],
[
0.00046832,
-0.00206182,
0
],
[
0,
0,
0.00572061
],
[
0,
0,
-0.00572061
],
[
-0.00046832,
0.00206182,
0
],
[
0.00215331,
-0.00185636,
-0.00241411
],
[
0.00215331,
-0.00185636,
0.00241411
],
[
0,
0,
0
],
[
0,
0,
-0.00329919
],
[
0,
0,
0.00329919
]
] | 0
| 4.755967
|
pbe
| true
|
22cf7d4ffae2582512cef94f75225ae3_12_Cu8Ni1Pd2
|
[
"Cu",
"Ni",
"Tm"
] | 12
|
A2BC
|
CuNi2Tm
|
Tm3 Cu3 Ni6
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.76543627,
0,
1.51495057
],
[
2.14191361,
4.256946,
1.51495058
],
[
-0.09191307,
-0.05664502,
8.54168613
]
] |
agm005767179
|
[
[
5.917779441083258,
3.6470815560694554,
6.142698358447209
],
[
0.8976573689167419,
0.5532194239305446,
5.428888921552792
],
[
0,
0,
0
],
[
4.601656584728133,
2.835965158093908,
2.0301280148799674
],
[
2.213780225271868,
1.3643358219060921,
9.541459265120034
],
[
3.407718405,
2.10015049,
5.7857936400000005
],
[
2.8395179448026324,
1.749972893889783,
3.3938830923189443
],
[
5.252814546629412,
1.749972950534803,
4.1610708189553325
],
[
3.9242188587769893,
3.9057614959330027,
4.161070824019499
],
[
3.9759188651973685,
2.4503280861102175,
8.177704187681057
],
[
2.891217951223011,
0.2945394840669972,
7.410516455980501
],
[
1.5626222633705888,
2.4503280294651972,
7.410516461044668
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]
|
[
"Tm",
"Tm",
"Tm",
"Cu",
"Cu",
"Cu",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
-8.596396,
-0.0308544,
0.15748534
],
[
-0.0308544,
-8.565348,
0.09705668
],
[
0.15748534,
0.09705668,
-9.041716
]
] | -65.263859
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.00103259,
-0.00063638,
0.00324812
],
[
0.00103259,
0.00063638,
-0.00324812
],
[
0,
0,
0
],
[
-0.00272639,
-0.00168026,
0.00857616
],
[
0.00272639,
0.00168026,
-0.00857616
],
[
0,
0,
0
],
[
-0.002012,
-0.00123998,
0.00133031
],
[
0.00087446,
-0.00123998,
0.00224792
],
[
-0.00071462,
0.00133849,
0.00224792
],
[
0.002012,
0.00123998,
-0.00133031
],
[
0.00071462,
-0.00133849,
-0.00224792
],
[
-0.00087446,
0.00123998,
-0.00224792
]
] | 0
| 4.874282
|
pbe
| true
|
90e3d3962592e0810d66eef7c01a3aa8_166_Tm3Cu3Ni6
|
[
"Cu",
"O",
"Se"
] | 16
|
A5B2C
|
Cu5OSe2
|
Cu10 Se4 O2
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.88611771,
0,
0
],
[
-1.94305885,
5.93937032,
0
],
[
0,
0,
11.68524568
]
] |
agm003472658
|
[
[
1.9430588589975542,
4.74859059725205,
10.536137082516973
],
[
1.9430588589975542,
4.74859059725205,
6.9917314374830255
],
[
3.1018675740418583e-9,
3.68462795321452,
5.603087806772877
],
[
3.1018675740418583e-9,
3.68462795321452,
0.23953503322712238
],
[
1.9430588568699239,
2.2212337461015106,
2.92131142
],
[
3.130076554508815e-9,
3.7181365738984895,
8.76393426
],
[
1.9430588568981328,
2.25474236678548,
6.082157873227122
],
[
1.9430588568981328,
2.25474236678548,
11.445710646772877
],
[
1.0024461157248984e-9,
1.1907797227479504,
1.1491085974830255
],
[
1.0024461157248984e-9,
1.1907797227479504,
4.693514242516974
],
[
1.94305883943975,
4.597474663656961,
4.616261797949469
],
[
1.94305883943975,
4.597474663656961,
1.2263610420505304
],
[
2.056025014549166e-8,
1.3418956563430393,
7.06898388205053
],
[
2.056025014549166e-8,
1.3418956563430393,
10.45888463794947
],
[
1.9430588584066355,
4.046653837164265,
8.76393426
],
[
1.5933646524967386e-9,
1.8927164828357346,
2.92131142
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Se",
"Se",
"Se",
"Se",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.625,
0.125,
0.25
] |
[
[
-0.7766817,
0,
0
],
[
0,
-0.5227029,
0
],
[
0,
0,
-0.83995193
]
] | -67.276565
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
-0.00083869,
0.00598592
],
[
0,
-0.00083869,
-0.00598592
],
[
0,
0.00482295,
-0.00175674
],
[
0,
0.00482295,
0.00175674
],
[
0,
0.0160936,
0
],
[
0,
-0.0160936,
0
],
[
0,
-0.00482295,
0.00175674
],
[
0,
-0.00482295,
-0.00175674
],
[
0,
0.00083869,
-0.00598592
],
[
0,
0.00083869,
0.00598592
],
[
0,
-0.00106698,
0.00052921
],
[
0,
-0.00106698,
-0.00052921
],
[
0,
0.00106698,
-0.00052921
],
[
0,
0.00106698,
0.00052921
],
[
0,
0.00138174,
0
],
[
0,
-0.00138174,
0
]
] | 0
| 8.982933
|
pbe
| true
|
b952e67e20f000123a8aa3beb04f4fc6_63_Cu10Se4O2
|
[
"Cu",
"Pb",
"Te"
] | 8
|
A2BC
|
Cu2PbTe
|
Cu4 Te2 Pb2
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.60769661,
0,
0
],
[
0,
6.60769661,
0
],
[
3.3038483,
3.3038483,
4.75153029
]
] |
agm002822659
|
[
[
0,
0,
0
],
[
6.6076966075,
3.3038483024999996,
2.375765145
],
[
3.303848305,
3.303848305,
0
],
[
3.3038483024999996,
6.6076966075,
2.375765145
],
[
4.791400716918962,
1.6519241512499998,
1.1878825725
],
[
1.816295890581038,
4.955772456249999,
1.1878825725
],
[
4.95577245375,
5.120144193081038,
3.5636477175
],
[
8.25962075875,
8.095249019418961,
3.5636477175
]
] |
[{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Pb",
"Pb",
"Te",
"Te",
"Cu",
"Cu",
"Cu",
"Cu"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
-3.2606628,
0,
0
],
[
0,
-3.2606628,
0
],
[
0,
0,
-2.8938427
]
] | -28.181438
|
[
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01038821,
0,
0
],
[
0.01038821,
0,
0
],
[
0,
0.01038821,
0
],
[
0,
-0.01038821,
0
]
] | 0
| 2.027544
|
pbe
| true
|
2f79c635f725bc33cad4207f62324dbf_122_Cu4Te2Pb2
|
[
"Cu",
"Pb",
"W"
] | 4
|
A2BC
|
Cu2PbW
|
Cu2 Pb1 W1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.21744444,
3.21744444
],
[
3.21744444,
0,
3.21744444
],
[
3.21744444,
3.21744444,
0
]
] |
agm002667932
|
[
[
3.21744444,
3.21744444,
3.21744444
],
[
1.60872222,
1.60872222,
1.60872222
],
[
4.82616666,
4.82616666,
4.82616666
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Pb",
"Cu",
"Cu",
"W"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
-3.5846698,
0,
0
],
[
0,
-3.5846698,
0
],
[
0,
0,
-3.5846698
]
] | -21.185603
|
[
0.001,
0.106,
0.106,
1.522
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.081233
| 1.559117
|
pbe
| true
|
3b4ad960f9e1b8f563723e06e065f1c8_225_Cu2Pb1W1
|
[
"Cu",
"Pb",
"Y"
] | 18
|
A6B2C
|
Cu2PbY6
|
Y12 Cu4 Pb2
| 3
|
[
1,
1,
1
] | 3
|
[
[
8.11241582,
-0.10484893,
-2.87752672
],
[
-4.38690267,
7.01076712,
-2.38884783
],
[
-0.012352,
0.10485102,
8.60762591
]
] |
agm005800245
|
[
[
1.133631533061336,
5.022841257807078,
3.7910635405402027
],
[
2.579542116257155,
1.9879208365768728,
-0.44981266921909313
],
[
-0.4470563517089655,
2.0927780896012385,
6.025493565182909
],
[
4.160213114806297,
4.917998131165882,
-2.6842445940307402
],
[
3.1076481296067127,
5.348431917758068,
0.7330511381938156
],
[
0.6055174072959582,
1.662330281474812,
2.6082026106540135
],
[
-1.7382552780971279,
5.453288595461002,
5.921346741044712
],
[
5.451412041194459,
1.5574876253061172,
-2.580097769892542
],
[
3.9765941219426897,
2.5948068772706905,
2.968861839285412
],
[
-0.2634329719426875,
4.415962332729309,
0.3723895207145869
],
[
-1.836941577155448,
6.961049447383214,
2.5966983086367206
],
[
5.5501027271554495,
0.049719762616785484,
0.7445530513632782
],
[
2.370020736652636,
2.717351795797337,
5.2399102117798115
],
[
1.3431404133473652,
4.293417414202663,
-1.8986588517798129
],
[
0.8570333677112473,
7.010768473054316,
1.3207863543515275
],
[
2.8561277822887545,
7.369456830970108e-7,
2.020465005648472
],
[
-2.1996273349999997,
3.55780907,
3.10938904
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Cu",
"Cu",
"Cu",
"Cu",
"Pb",
"Pb"
] |
2023-11-16 06:57:59
|
[
0.2222222222222222,
0.1111111111111111,
0.6666666666666666
] |
[
[
-1.1728784,
0.02387198,
-0.00701188
],
[
0.02387198,
-1.157326,
-0.03374614
],
[
-0.00701188,
-0.03374614,
-1.1679255
]
] | -105.991824
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.00208473,
0.00087559,
-0.00247663
],
[
0.00208473,
-0.00087559,
0.00247663
],
[
-0.00302943,
-0.00087559,
-0.0011412
],
[
0.00302943,
0.00087559,
0.0011412
],
[
0.00191419,
-0.00137412,
-0.00044779
],
[
-0.00191419,
0.00137412,
0.00044779
],
[
-0.00021508,
-0.00137412,
-0.00195407
],
[
0.00021508,
0.00137412,
0.00195407
],
[
0.00033865,
0.00174816,
-0.00047871
],
[
-0.00033865,
-0.00174816,
0.00047871
],
[
-0.00098421,
-0.00070399,
0.00139128
],
[
0.00098421,
0.00070399,
-0.00139128
],
[
-0.00123306,
0.00199442,
0.00174305
],
[
0.00123306,
-0.00199442,
-0.00174305
],
[
0.00134731,
0,
0.00095311
],
[
-0.00134731,
0,
-0.00095311
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001
| 15.316176
|
pbe
| true
|
7c1eeb03af7ef49ac41455015ca88755_71_Y12Cu4Pb2
|
[
"Cu",
"Pd",
"Pm"
] | 4
|
A2BC
|
CuPd2Pm
|
Pm1 Cu1 Pd2
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.38991651,
0,
0
],
[
2.19495826,
3.80177922,
0
],
[
2.19495826,
1.26725974,
4.65774695
]
] |
agm001944468
|
[
[
4.3899165149999995,
2.53451948,
2.328873475
],
[
6.584874750173347,
3.801779207327402,
2.9664214526563977
],
[
2.1949582798266523,
1.2672597526725975,
1.6913254973436025
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]
|
[
"Cu",
"Pd",
"Pd",
"Pm"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
-2.1652508,
0,
0
],
[
0,
-2.1652508,
0
],
[
0,
0,
-2.3840199
]
] | -21.455715
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0.00015544
],
[
0,
0,
-0.00015544
],
[
0,
0,
0
]
] | 0
| 1.383028
|
pbe
| true
|
804bc9ef92bbb8ba070e21a0b7b4ee43_166_Pm1Cu1Pd2
|
[
"Cu",
"Pt",
"Sc"
] | 12
|
A3B2C
|
CuPt2Sc3
|
Sc6 Cu2 Pt4
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.64559618,
0,
0
],
[
-2.32279859,
4.02320481,
0
],
[
0,
0,
11.42624831
]
] |
agm005706661
|
[
[
-0.0000026561315901308966,
2.6821378810682703,
4.7651288959008005
],
[
2.32280024613159,
1.34106692893173,
0.9583501823676539
],
[
0,
0,
8.562147536652512
],
[
0,
0,
2.864100773347489
],
[
-0.0000026561315901308966,
2.6821378810682703,
10.467898127632347
],
[
2.32280024613159,
1.34106692893173,
6.6611194140992
],
[
-0.0000026561315901308966,
2.6821378810682703,
7.589341893285393
],
[
2.32280024613159,
1.34106692893173,
3.8369064167146067
],
[
0,
0,
5.713124155
],
[
-0.0000026561315901308966,
2.6821378810682703,
1.953595949053264
],
[
2.32280024613159,
1.34106692893173,
9.472652360946736
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Cu",
"Cu",
"Pt",
"Pt",
"Pt",
"Pt"
] |
2023-11-16 06:57:59
|
[
0.16666666666666666,
0.3333333333333333,
0.5
] |
[
[
-1.7585111,
2.2e-7,
0
],
[
2.2e-7,
-1.7585115,
0
],
[
0,
0,
-1.690103
]
] | -81.783565
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
-0.00162688
],
[
0,
0,
0.00031819
],
[
0,
0,
-0.00305002
],
[
0,
0,
0.00305002
],
[
0,
0,
-0.00031819
],
[
0,
0,
0.00162688
],
[
0,
0,
-0.00166865
],
[
0,
0,
0.00166865
],
[
0,
0,
0
],
[
0,
0,
-0.00178456
],
[
0,
0,
0.00178456
],
[
0,
0,
0
]
] | 0.000028
| 8.951182
|
pbe
| true
|
451f5d229344b9b6dcabe55d73070fa3_164_Sc6Cu2Pt4
|
[
"Cu",
"Pt",
"Zn"
] | 14
|
A4B2C
|
CuPt2Zn4
|
Zn8 Cu2 Pt4
| 3
|
[
1,
1,
1
] | 3
|
[
[
7.10277818,
0,
0
],
[
0,
6.49846399,
-1.00654059
],
[
0,
0.87638487,
4.66276511
]
] |
agm005836102
|
[
[
5.98077127532314,
5.054708815246439,
3.409957257597014
],
[
4.93903244069177,
3.6141443656434054,
1.5106719219705496
],
[
5.715134829308229,
6.8633763606434055,
1.0074016269705497
],
[
4.673395994676859,
1.805476820246439,
3.913227552597014
],
[
2.4293892881013206,
5.569372039753561,
-0.25700303259701407
],
[
1.3876433506917702,
0.5114724993565947,
2.64882289302945
],
[
2.1637457393082293,
3.760704494356595,
2.14555259802945
],
[
1.1219998018986792,
2.3201400447535607,
0.24626726240298596
],
[
0.106334271577144,
4.761364193983617,
0.9116716163788563
],
[
6.996443908422856,
2.613484666016383,
2.7445529036211433
],
[
3.6577233615771436,
5.862716661016384,
2.2412826086211433
],
[
3.4450548184228555,
1.5121321989836167,
1.4149419113788564
],
[
0,
0,
0
],
[
3.55138909,
3.249231995,
-0.503270295
]
] |
[{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Pt",
"Pt",
"Pt",
"Pt",
"Cu",
"Cu"
] |
2023-11-16 06:57:59
|
[
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] |
[
[
-1.8919479,
0,
0
],
[
0,
0.48589948,
2.0344574
],
[
0,
2.0344567,
3.5869017
]
] | -46.849773
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0.00215841,
0.00846151,
0.0010035
],
[
0.01313528,
-0.00930238,
-0.0004524
],
[
-0.01313528,
-0.00930238,
-0.0004524
],
[
-0.00215841,
0.00846151,
0.0010035
],
[
0.00215841,
-0.00846151,
-0.0010035
],
[
0.01313528,
0.00930238,
0.0004524
],
[
-0.01313528,
0.00930238,
0.0004524
],
[
-0.00215841,
-0.00846151,
-0.0010035
],
[
0.00634418,
0.03581096,
-0.00961806
],
[
-0.00634418,
-0.03581096,
0.00961806
],
[
0.00634418,
-0.03581096,
0.00961806
],
[
-0.00634418,
0.03581096,
-0.00961806
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0
| 4.178479
|
pbe
| true
|
51507a1e47350cdb2a42ed1c414b14a4_14_Zn8Cu2Pt4
|
[
"Cu",
"Rb",
"Se"
] | 12
|
A3B2C
|
Cu3RbSe2
|
Rb2 Cu6 Se4
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.06035074,
-0.00304441,
0.00121747
],
[
-2.03594505,
7.69941303,
-0.02225564
],
[
0.00473505,
-3.15618984,
8.11438828
]
] |
agm002146161
|
[
[
2.027375002797239,
1.5035953907388628,
3.614667000377272
],
[
0.001765737202761102,
3.036583389261136,
4.478683109622729
],
[
2.025179115456259,
-0.6447092428733454,
5.026349463933815
],
[
0.00396162454374097,
5.184888022873345,
3.0670006460661856
],
[
0.0012465952225934867,
-0.3755057831338665,
3.347622332185049
],
[
2.0278941447774064,
4.915684563133866,
4.745727777814951
],
[
-0.001978553793754096,
4.936675723126595,
6.136371260953287
],
[
2.0311192937937537,
-0.39649694312659556,
1.956978849046713
],
[
-0.00284599211887908,
0.8479834313105916,
5.49125339404792
],
[
2.0319867321188783,
3.6921953486894075,
2.6020967159520803
],
[
2.0289222160971914,
2.5752604836925848,
7.711412132084313
],
[
0.00021852390280860666,
1.9649182963074152,
0.3819379779156865
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Se",
"Se",
"Se",
"Se",
"Rb",
"Rb"
] |
2023-11-16 06:57:59
|
[
0.5,
0.16666666666666666,
0.3333333333333333
] |
[
[
-2.9514525,
-0.0889462,
0.04263492
],
[
-0.08894836,
-3.7562244,
0.01295868
],
[
0.04263092,
0.01296083,
-3.4429693
]
] | -45.531923
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0.00164411,
-0.00586967,
-0.00678096
],
[
-0.00164411,
0.00586967,
0.00678096
],
[
0.00721531,
-0.00965804,
-0.01017246
],
[
-0.00721531,
0.00965804,
0.01017246
],
[
0.00195281,
0.01133068,
0.00713216
],
[
-0.00195281,
-0.01133068,
-0.00713216
],
[
0.00015052,
-0.00484965,
-0.00449064
],
[
-0.00015052,
0.00484965,
0.00449064
],
[
-0.00008516,
0.002091,
-0.00158344
],
[
0.00008516,
-0.002091,
0.00158344
],
[
-0.0002857,
-0.0026228,
0.00215731
],
[
0.0002857,
0.0026228,
-0.00215731
]
] | 0
| 0.185732
|
pbe
| true
|
00eb5ced1e11caf0dac5b92fcd41d266_2_Rb2Cu6Se4
|
[
"Cu",
"Rb",
"Y"
] | 8
|
A2BC
|
CuRb2Y
|
Rb4 Y2 Cu2
| 3
|
[
1,
1,
1
] | 3
|
[
[
12.58592936,
0,
0
],
[
0,
12.58592936,
0
],
[
6.29296468,
6.29296468,
2.72758632
]
] |
agm002823495
|
[
[
0,
0,
0
],
[
12.58592936,
6.29296468,
1.36379316
],
[
6.29296468,
6.29296468,
0
],
[
6.29296468,
12.58592936,
1.36379316
],
[
7.693744006462261,
3.14648234,
0.68189658
],
[
4.89218535353774,
9.43944702,
0.68189658
],
[
9.43944702,
11.18515003353774,
2.04568974
],
[
15.7324117,
13.98670868646226,
2.04568974
]
] |
[{"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Cu",
"Cu",
"Rb",
"Rb",
"Rb",
"Rb"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
-0.6936683,
0,
0
],
[
0,
-0.6936683,
0
],
[
0,
0,
0.63466316
]
] | -19.924286
|
[
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00342773,
0,
0
],
[
0.00342773,
0,
0
],
[
0,
0.00342773,
0
],
[
0,
-0.00342773,
0
]
] | 0
| 8.299059
|
pbe
| true
|
96b9025a69233ea497522cd661320b52_122_Rb4Y2Cu2
|
[
"Cu",
"Rh",
"Ta"
] | 3
|
ABC
|
CuRhTa
|
Ta1 Cu1 Rh1
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.82613686,
0,
0
],
[
-1.41306843,
2.44750631,
0
],
[
0,
0,
6.5897056
]
] |
agm003898479
|
[
[
0,
0,
0.02584515484848
],
[
1.4130684441306844,
0.8158354285083123,
2.180480470012864
],
[
-1.4130684316566758e-8,
1.6316708814916878,
4.383379975138656
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"Rh",
"Ta"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-2.8971455,
0,
0
],
[
0,
-2.8971455,
0
],
[
0,
0,
-3.0645988
]
] | -23.415337
|
[
0,
0,
0
] |
[
[
0,
0,
0.00390383
],
[
0,
0,
0.00175131
],
[
0,
0,
-0.00565513
]
] | 0.000002
| 1.450343
|
pbe
| true
|
c42937cfa893ca7c4ef01b1c7a85730b_156_Ta1Cu1Rh1
|
[
"Cu",
"Sb",
"Sc"
] | 3
|
ABC
|
CuSbSc
|
Sc1 Cu1 Sb1
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.7128752,
0.05065021,
2e-8
],
[
3.6539898,
4.39179542,
2e-8
],
[
-4.68343362,
-2.22122335,
2.40231668
]
] |
agm004433434
|
[
[
0.0234922847573,
0.011141742488952602,
1.003208e-10
],
[
-1.4200319042974998,
-0.6734819561764447,
2.40231669393594
],
[
6.07997090587155,
2.883562449263036,
2.59637388e-8
]
] |
[{"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"Sb",
"Sc"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-2.5279627,
-0.02581824,
0.00000115
],
[
-0.02581824,
-2.48577,
5.4e-7
],
[
0.00000115,
5.4e-7,
-2.4735198
]
] | -15.27789
|
[
0,
0,
0
] |
[
[
-0.00692169,
-0.00328277,
0
],
[
0.00140617,
0.00066691,
0
],
[
0.00551552,
0.00261586,
0
]
] | 0.000018
| 2.221319
|
pbe
| true
|
b1db284cfebd2f69918b3f65110f6a03_107_Sc1Cu1Sb1
|
[
"Cu",
"S",
"Ta"
] | 35
|
A24B8C3
|
Cu3S24Ta8
|
Cu3 S24 Ta8
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
-3.4298304,
0
],
[
-9.60879743,
0,
-0.05768885
],
[
-0.13271094,
0,
-21.79139372
]
] |
mp-1218215
|
[
[
-4.311839833305704,
-2.5723728,
-3.989463232933464
],
[
-9.135590799408421,
-2.5723728,
-6.983260092652111
],
[
-5.413601593239393,
-0.8574576,
-17.859558175867612
],
[
-0.6248491250009498,
-0.8574576,
-14.917214424206914
],
[
-3.3391940016989747,
-2.5723728,
-20.87732113578402
],
[
-8.076801855630531,
-2.5723728,
-11.866057880782671
],
[
-6.419627049563743,
-0.8574576,
-0.9615993892465116
],
[
-1.6669018942578522,
-0.8574576,
-9.993176380782574
],
[
-6.640707000513354,
-2.5723728,
-15.9817010231299
],
[
-7.898629762034553,
-0.8574576,
-5.097018125151935
],
[
-3.100438699163269,
-0.8574576,
-5.86279833228881
],
[
-4.610914116336544,
-2.5723728,
-1.3175634499366689
],
[
-9.472593369077327,
-2.5723728,
-9.658367062143496
],
[
-5.1523736299152425,
-0.8574576,
-20.567271620629292
],
[
-0.2638104159284549,
-0.8574576,
-12.152471127116888
],
[
-2.239178621839803,
-2.5723728,
-14.487829636105038
],
[
-7.121835824885845,
-2.5723728,
-18.230829272161806
],
[
-7.422070401607891,
-0.8574576,
-7.341642418940152
],
[
-2.5998849350976263,
-0.8574576,
-3.627076705180707
],
[
-3.6300616566682,
-2.5723728,
-18.326439767281332
],
[
-8.37895098125754,
-2.5723728,
-14.457031511580444
],
[
-6.151191804855227,
-0.8574576,
-3.56987110153443
],
[
-1.3642127729510514,
-0.8574576,
-7.372241577382499
],
[
-4.58330743163155,
-2.5723728,
-6.2695727874925335
],
[
-9.384502880373802,
-2.5723728,
-4.699581351681814
],
[
-5.150222995919734,
-0.8574576,
-15.583509052481247
],
[
-0.37287582055719337,
-0.8574576,
-17.08122719448503
],
[
-3.4293622459763733,
-2.5723728,
-9.338498241796268
],
[
-8.187820966847195,
-2.5723728,
-1.6169878401759203
],
[
-6.30606628900304,
-0.8574576,
-12.519625571159708
],
[
-1.5655684944774058,
-0.8574576,
-20.206150267260156
],
[
-2.972846039103011,
-2.5723728,
-11.360810339467097
],
[
-7.861515725076768,
-2.5723728,
-21.399628490969125
],
[
-6.760756766743613,
-0.8574576,
-10.510119959297073
],
[
-1.8877159978223519,
-0.8574576,
-0.43015649940691064
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}]
|
[
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Ta",
"Cu",
"Cu",
"Cu",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2019-01-12 19:25:14
|
[
0.08571428571428572,
0.6857142857142857,
0.22857142857142856
] |
[
[
4.960517,
0,
-0.62616918
],
[
0,
6.50881309,
0
],
[
-0.62616897,
0,
4.06977489
]
] | -233.29046
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0.0691734,
0,
-0.06112343
],
[
0.04798069,
0,
0.08819466
],
[
-0.05590255,
0,
0.02479757
],
[
0.01549679,
0,
-0.12995712
],
[
-0.02007633,
0,
-0.06533939
],
[
0.02000193,
0,
0.03805748
],
[
-0.02555068,
0,
0.01383498
],
[
-0.01289737,
0,
0.01250142
],
[
-0.04232446,
0,
-0.05403646
],
[
0.00944943,
0,
-0.07718805
],
[
0.00039875,
0,
0.10826178
],
[
-0.0249275,
0,
-0.03904415
],
[
-0.00797742,
0,
0.02565203
],
[
-0.0011488,
0,
0.03373993
],
[
0.03454709,
0,
-0.04381842
],
[
0.08758359,
0,
0.06795355
],
[
0.08824747,
0,
0.051382
],
[
-0.11806957,
0,
0.01349428
],
[
-0.12903163,
0,
-0.03304718
],
[
-0.07099695,
0,
0.13843065
],
[
-0.06120026,
0,
-0.09825584
],
[
0.12041214,
0,
-0.09544884
],
[
0.14588893,
0,
0.09030546
],
[
0.0161542,
0,
0.01861401
],
[
0.00892644,
0,
-0.01214867
],
[
-0.00337017,
0,
-0.03055901
],
[
-0.06344539,
0,
0.00952337
],
[
0.02852456,
0,
-0.06541876
],
[
0.01866821,
0,
0.07682823
],
[
-0.0237161,
0,
0.03587596
],
[
-0.10476878,
0,
-0.03277904
],
[
0.03883739,
0,
0.02159244
],
[
-0.02638559,
0,
-0.01962325
],
[
0.01324469,
0,
-0.03536774
],
[
0.0282538,
0,
0.02411554
]
] | 0
| 4.868768
|
pbe
| true
|
8df22d2a5704d377f0375dd5ec92ec3a_6_Ta8Cu3S24
|
[
"Dy",
"Nd",
"Pu"
] | 3
|
ABC
|
DyNdPu
|
Dy1 Nd1 Pu1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.675262163,
3.675262163
],
[
3.675262163,
0,
3.675262163
],
[
3.675262163,
3.675262163,
0
]
] |
oqmd-7044434
|
[
[
0,
0,
0
],
[
1.83763,
1.83763,
1.83763
],
[
3.67526,
3.67526,
3.67526
]
] |
[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}]
|
[
"Dy",
"Nd",
"Pu"
] |
2024-11-01 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
9.28166037,
0,
0
],
[
0,
9.28166037,
0
],
[
0,
0,
9.28166037
]
] | -21.036
|
[
0.422,
0.394,
5.604
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 7.07961
| null |
pbe
| true
|
6ac307acfbaf905a77e384e5bc0ae671_216_Nd1Dy1Pu1
|
[
"Cu",
"Se",
"Ta"
] | 10
|
A3BC
|
CuSe3Ta
|
Ta2 Cu2 Se6
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.23355701,
-1e-8,
0
],
[
-3.6e-7,
13.02315946,
0
],
[
0,
0,
18.60667669
]
] |
agm2000104427
|
[
[
-1.924198531e-7,
8.130626988426066,
9.303338531066768
],
[
1.6167785249156919,
1.6190481650472273,
9.303338531066768
],
[
-5.09730638e-8,
4.183480303657694,
9.303338345
],
[
1.6167781446846379,
10.695060679815667,
9.303338531066768
],
[
0.0001662624269704,
2.5954297275250497,
11.106676238183375
],
[
3.2333905717462117,
2.5954297175260788,
7.50000026574986
],
[
1.6166117574039673,
9.107008150210133,
11.106676610316908
],
[
1.6169447491048607,
9.107008019977508,
7.499999893616327
],
[
-3.1634558349999996e-7,
12.613695177859869,
9.303338345
],
[
1.6167783039833088,
6.102114270775519,
9.303338345
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Ta",
"Ta",
"Cu",
"Cu",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] |
2023-11-16 06:57:59
|
[
0.2,
0.6,
0.2
] |
[
[
-0.37686154,
1e-8,
-1.4e-7
],
[
1e-8,
-0.27672315,
0
],
[
-1.2e-7,
0,
-0.6945426
]
] | -57.32648
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
-0.00230691,
0
],
[
0,
-0.00231568,
0
],
[
0,
0.00026382,
0
],
[
0,
0.0002548,
0
],
[
-0.0004939,
0.00039074,
0.00419736
],
[
0.0004939,
0.00039074,
-0.00419736
],
[
0.00049453,
0.00040319,
0.00418891
],
[
-0.00049453,
0.00040319,
-0.00418891
],
[
0,
0.0012549,
0
],
[
0,
0.00126121,
0
]
] | 0
| 0.728076
|
pbe
| true
|
23044857407805d2d494691377acf4be_38_Ta2Cu2Se6
|
[
"Cu",
"Si",
"Te"
] | 18
|
A6B2C
|
CuSi2Te6
|
Cu2 Si4 Te12
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.81941201,
-0.34226353,
-0.33134774
],
[
1.53063529,
8.68963843,
0.19702063
],
[
1.53063529,
0.47847247,
8.67869214
]
] |
agm003499693
|
[
[
3.2354882925,
1.2966969795216217,
7.6622906836684255
],
[
6.645194297499999,
7.529150390478378,
0.8820743463315748
],
[
3.273159706759228,
5.662516846640596,
6.786787986029001
],
[
3.197816878240772,
2.03028189570435,
3.270395732888166
],
[
6.6075228832407715,
3.1633305233594053,
1.757577043971
],
[
6.682865711759229,
6.795565474295651,
5.273969297111835
],
[
4.246393828087489,
6.4246649874115205,
4.504731151130518
],
[
2.224582756912511,
4.2864459509674315,
2.43470623479362
],
[
5.6342887619125115,
2.4011823825884795,
4.039633878869482
],
[
7.656099833087489,
4.539401419032569,
6.10965879520638
],
[
7.971083272737359,
7.564159866663867,
3.2258749620994274
],
[
5.319305322262641,
5.185446055911363,
0.9230253603576101
],
[
1.9095993172626415,
1.2616875033361339,
5.318490067900574
],
[
4.561377267737359,
3.640401314088638,
7.62133966964239
],
[
3.5326627270427227,
7.511486052157429,
8.556221965194602
],
[
2.938313857957277,
0.20186803038182272,
1.4797292461647207
],
[
6.348019862957277,
1.314361317842572,
-0.01185693519460209
],
[
6.9423687320427225,
8.623979339618177,
7.06463578383528
]
] |
[{"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Cu",
"Cu",
"Si",
"Si",
"Si",
"Si",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] |
2023-11-16 06:57:59
|
[
0.1111111111111111,
0.2222222222222222,
0.6666666666666666
] |
[
[
-0.5100274,
0.00108041,
0.00104595
],
[
0.00108044,
-0.41949525,
0.03386523
],
[
0.00104598,
0.03386523,
-0.42169097
]
] | -66.092535
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0.00643508,
-0.00664708
],
[
0,
-0.00643508,
0.00664708
],
[
-0.00189941,
0.00149825,
-0.00012796
],
[
0.00189941,
0.00007935,
-0.00150161
],
[
0.00189941,
-0.00149825,
0.00012796
],
[
-0.00189941,
-0.00007935,
0.00150161
],
[
-0.0017799,
-0.0010165,
-0.00299495
],
[
0.0017799,
0.00302631,
0.00091892
],
[
0.0017799,
0.0010165,
0.00299495
],
[
-0.0017799,
-0.00302631,
-0.00091892
],
[
0.0004399,
-0.00136966,
0.00011095
],
[
-0.0004399,
-0.00006651,
0.00137254
],
[
-0.0004399,
0.00136966,
-0.00011095
],
[
0.0004399,
0.00006651,
-0.00137254
],
[
0.00156598,
-0.00122384,
0.00286927
],
[
-0.00156598,
-0.00282811,
0.00131617
],
[
-0.00156598,
0.00122384,
-0.00286927
],
[
0.00156598,
0.00282811,
-0.00131617
]
] | 0
| 10.070272
|
pbe
| true
|
3e118f4c02fac12a66a5fd76cf7a6d9d_15_Cu2Si4Te12
|
[
"Cu",
"Si",
"Te"
] | 4
|
A2BC
|
CuSiTe2
|
Cu1 Si1 Te2
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.21390935,
0,
0
],
[
0,
4.25152576,
0.02219582
],
[
0,
0.60511287,
4.21503474
]
] |
agm003865995
|
[
[
0,
2.3722079795628543,
2.0684031067670143
],
[
2.606954675,
3.697165515641161,
3.225356156448716
],
[
0,
4.384373226707174,
3.8257861220578464
],
[
2.606954675,
1.687849859139939,
1.4735310568767717
]
] |
[{"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Cu",
"Si",
"Te",
"Te"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
-1.4286747,
0,
0
],
[
0,
-1.8858757,
0.05100429
],
[
0,
0.05100401,
-2.1423838
]
] | -15.25802
|
[
0,
0,
0,
0
] |
[
[
0,
-0.0067643,
-0.00555444
],
[
0,
-0.00077775,
-0.0012611
],
[
0,
0.00486387,
0.00171798
],
[
0,
0.00267819,
0.00509756
]
] | 0
| 1.719289
|
pbe
| true
|
5eee05ecbc2bcdf83bbf545ba5e27a03_38_Cu1Si1Te2
|
[
"Cu",
"Si",
"Ti"
] | 5
|
A2B2C
|
Cu2Si2Ti
|
Ti1 Si2 Cu2
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.61224007,
-0.00074666,
-0.0004104
],
[
-0.00074666,
3.61224007,
-0.0004104
],
[
-1.8070491,
-1.8070491,
5.26164188
]
] |
agm002186625
|
[
[
1.8027456611391341,
1.8027456611391337,
1.120629221083496
],
[
0.0016986488608663596,
0.0016986488608663596,
4.140191858916504
],
[
1.806407852751127,
-0.0019635427511269787,
2.63041054
],
[
-0.0019635427511269787,
1.806407852751127,
2.63041054
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
|
[
"Si",
"Si",
"Cu",
"Cu",
"Ti"
] |
2023-11-16 06:57:59
|
[
0.4,
0.4,
0.2
] |
[
[
-2.8852396,
1.0684768,
-1.0694675
],
[
1.0684768,
-2.8852396,
-1.0694675
],
[
-1.0694685,
-1.0694685,
-7.723093
]
] | -28.354678
|
[
0,
0,
0,
0,
0
] |
[
[
-0.00829099,
-0.00829099,
-0.02096088
],
[
0.00829099,
0.00829099,
0.02096088
],
[
-0.00089903,
0.00089903,
0
],
[
0.00089903,
-0.00089903,
0
],
[
0,
0,
0
]
] | 0
| 0.686363
|
pbe
| true
|
fa065430ed6f9dd8f0e4f0a2d7e51fe3_139_Ti1Si2Cu2
|
[
"Cu",
"Sm",
"Sn"
] | 14
|
A3B2C2
|
Cu2Sm2Sn3
|
Sm4 Cu4 Sn6
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.48122804,
0,
-1.06837512
],
[
0,
7.14493485,
0
],
[
0.03358743,
0,
10.07317477
]
] |
agm005553807
|
[
[
0.733051495019691,
1.7862337125,
3.074735896973512
],
[
3.7817639749803096,
5.358701137500001,
5.930063753026488
],
[
4.323016927772317,
1.7862337125,
8.200303547262603
],
[
0.19179854222768375,
5.358701137500001,
0.8044961027373966
],
[
3.154542035080107,
6.729589712811362,
3.2992229088526286
],
[
1.360273434919893,
0.4153451371886385,
5.705576741147372
],
[
1.360273434919893,
3.1571222878113616,
5.705576741147372
],
[
3.154542035080107,
3.9878125621886387,
3.2992229088526286
],
[
0.9798737626060954,
5.358701137500001,
4.110015634188653
],
[
3.5349417073939056,
1.7862337125,
4.8947840158113465
],
[
2.5674982876415675,
3.233818590667808,
0.8368968969835804
],
[
1.9473171823584332,
3.911116259332193,
8.167902753016419
],
[
1.9473171823584332,
6.8062860156678076,
8.167902753016419
],
[
2.5674982876415675,
0.33864883433219256,
0.8368968969835804
]
] |
[{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}]
|
[
"Sm",
"Sm",
"Sm",
"Sm",
"Cu",
"Cu",
"Cu",
"Cu",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn"
] |
2023-11-16 06:57:59
|
[
0.2857142857142857,
0.2857142857142857,
0.42857142857142855
] |
[
[
-2.3269246,
0,
0.1056515
],
[
0,
-2.3120937,
0
],
[
0.1056515,
0,
-1.9089651
]
] | -66.593918
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.00010191,
0,
-0.00042745
],
[
0.00010191,
0,
0.00042745
],
[
-0.00087229,
0,
-0.00365877
],
[
0.00087229,
0,
0.00365877
],
[
0.00233887,
-0.02950169,
0.00981023
],
[
-0.00233887,
0.02950169,
-0.00981023
],
[
-0.00233887,
-0.02950169,
-0.00981023
],
[
0.00233887,
0.02950169,
0.00981023
],
[
-0.00027528,
0,
-0.00115466
],
[
0.00027528,
0,
0.00115466
],
[
-0.00014488,
0.00110348,
-0.0006077
],
[
0.00014488,
-0.00110348,
0.0006077
],
[
0.00014488,
0.00110348,
0.0006077
],
[
-0.00014488,
-0.00110348,
-0.0006077
]
] | -0
| 3.631298
|
pbe
| true
|
2ceebaa665be6023680633b4baf24e0c_63_Sm4Cu4Sn6
|
[
"Cu",
"Sn",
"Tc"
] | 4
|
A2BC
|
Cu2SnTc
|
Cu2 Tc1 Sn1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.09682006,
3.09682006
],
[
3.09682006,
0,
3.09682006
],
[
3.09682006,
3.09682006,
0
]
] |
agm002667904
|
[
[
3.09682006,
3.09682006,
3.09682006
],
[
1.54841003,
1.54841003,
1.54841003
],
[
4.64523009,
4.64523009,
4.64523009
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Sn",
"Cu",
"Cu",
"Tc"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
-6.084205,
0,
0
],
[
0,
-6.084205,
0
],
[
0,
0,
-6.084205
]
] | -21.105355
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001
| 3.89316
|
pbe
| true
|
38b286e82d2bd8c10713253a6a96e14b_225_Cu2Tc1Sn1
|
[
"Cu",
"Sr",
"Zr"
] | 4
|
A2BC
|
CuSrZr2
|
Sr1 Zr2 Cu1
| 3
|
[
1,
1,
1
] | 3
|
[
[
10.33590624,
-0.02814549,
-0.01653617
],
[
9.79466131,
3.30096345,
-0.01653617
],
[
9.79466131,
1.59241131,
2.89151506
]
] |
agm004027470
|
[
[
7.481307215000001,
1.2163073174999999,
0.71461068
],
[
22.443921645,
3.6489219525,
2.14383204
],
[
29.350795538390408,
4.771838177720202,
2.803573139755114
],
[
15.537047751609594,
2.526005727279797,
1.4840909402448863
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
|
[
"Cu",
"Sr",
"Zr",
"Zr"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
-1.4842709,
-0.04125938,
-0.02424091
],
[
-0.04125938,
-1.2371992,
-0.00394108
],
[
-0.02424091,
-0.00394108,
-1.2328067
]
] | -21.139238
|
[
0.014,
0.013,
0.057,
0.057
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.0001641,
-0.00002668,
-0.00001567
],
[
0.0001641,
0.00002668,
0.00001567
]
] | 0.254568
| 6.214166
|
pbe
| true
|
9f6c87e371220f266a3a7268f4944eff_166_Sr1Zr2Cu1
|
[
"Cu",
"Ta",
"Te"
] | 14
|
A3B3C
|
Cu3TaTe3
|
Ta2 Cu6 Te6
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.36272045,
0,
0
],
[
-3.8e-7,
8.03851483,
0
],
[
0,
0,
20.5528317
]
] |
agm2000104315
|
[
[
5.362720280566526,
2.4497642430820323,
10.276416261056633
],
[
2.681359919193727,
6.469021738467181,
10.276416055528317
],
[
1.2146814017972678,
0.8152968811852507,
12.28485007330975
],
[
4.148039132002269,
0.8152963184892125,
8.267981421161931
],
[
1.4666786097478297,
4.8345543765703995,
12.28485007330975
],
[
3.8960412759156853,
4.834553653104065,
8.267981626690247
],
[
-8.145239690000004e-8,
5.126330358983617,
10.276416055528317
],
[
2.6813602799204026,
1.1070728635984681,
10.276416055528317
],
[
0.013403392566334701,
2.9044252141915776,
13.052831704234924
],
[
5.349316729208118,
2.904424410340095,
7.499999995765073
],
[
2.667956367835288,
6.92368254880643,
13.052831704234924
],
[
2.6947634275663574,
6.923682146880688,
7.499999995765073
],
[
5.362719977610903,
7.7240542391216716,
10.27641523341505
],
[
2.68135983535649,
3.704796904506819,
10.276415438943365
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Ta",
"Ta",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] |
2023-11-16 06:57:59
|
[
0.42857142857142855,
0.14285714285714285,
0.42857142857142855
] |
[
[
-1.0446739,
5e-8,
0
],
[
5e-8,
-1.041495,
0
],
[
0,
0,
-2.0020454
]
] | -65.131172
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0.00629404,
0
],
[
0,
0.00629404,
0
],
[
0.01614782,
-0.00317542,
0.00829613
],
[
-0.01614782,
-0.00317542,
-0.00829613
],
[
-0.01614782,
-0.00317542,
0.00829613
],
[
0.01614782,
-0.00317542,
-0.00829613
],
[
0,
-0.02212213,
0
],
[
0,
-0.02212213,
0
],
[
0.00067573,
0.00544728,
-0.00037265
],
[
-0.00067573,
0.00544728,
0.00037265
],
[
-0.00067573,
0.00544728,
-0.00037265
],
[
0.00067573,
0.00544728,
0.00037265
],
[
0,
0.01128437,
0
],
[
0,
0.01128437,
0
]
] | -0
| 2.822062
|
pbe
| true
|
e9f3ce4583e40b8137e7228d9d9b3912_30_Ta2Cu6Te6
|
[
"Dy",
"Er",
"Pm"
] | 20
|
A12B7C
|
Dy12Er7Pm
|
Pm1 Dy12 Er7
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.39016356,
1e-8,
1.84905367
],
[
-3.61631645,
9.26143303,
4.52002933
],
[
-0.84246859,
-4.4e-7,
10.88911401
]
] |
agm005798025
|
[
[
0,
0,
0
],
[
2.784210328546041,
4.229857407599601,
4.0546863895127405
],
[
-2.329835241449101,
8.673482674789918,
10.330258918634472
],
[
0.393386482486604,
1.9641867600255511,
3.6702087995424426
],
[
0.48329623935562926,
7.284980525278578,
9.255297725344763
],
[
2.4804205300694124,
4.81781658709848,
9.66171464886692
],
[
-2.1873836018182207,
3.9406388284422,
10.507321922176894
],
[
4.1187621218182215,
5.320793771557799,
6.750875087823106
],
[
-0.5490420100694118,
4.4436160129015185,
7.596482361133081
],
[
1.4480822806443718,
1.976452074721421,
8.002899284655237
],
[
1.5379920375133966,
7.297245839974449,
13.587988210457558
],
[
4.261213761449102,
0.5879499252100805,
6.927938091365527
],
[
-0.85283180854604,
5.031575192400398,
13.203510620487261
],
[
3.836742737716316,
1.2696292264842308,
3.7511917613093306
],
[
-2.426244606340705,
7.699208631183903,
7.329522385169634
],
[
0.9588479308006495,
2.8318530913631017,
11.586201344496647
],
[
3.19508178,
5e-9,
0.924526835
],
[
0.9725305891993508,
6.429579508636897,
5.671995665503353
],
[
4.357623126340705,
1.5622239688160966,
9.928674624830366
],
[
-1.9053642177163153,
7.9918033735157685,
13.507005248690671
]
] |
[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}]
|
[
"Pm",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er"
] |
2023-11-16 06:57:59
|
[
0.6,
0.35,
0.05
] |
[
[
1.049876,
-1e-8,
-0.01377578
],
[
-5e-8,
1.0974827,
-8e-8
],
[
-0.01377578,
-2e-7,
1.0934966
]
] | -85.26308
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.00104078,
0.00161362,
-0.00188177
],
[
-0.00055493,
0.00262279,
0.00020272
],
[
0.00301993,
-0.00086575,
0.00073348
],
[
-0.00275531,
-0.00031611,
-0.00164797
],
[
0.00022192,
-0.00100917,
-0.00248201
],
[
-0.00317212,
-0.00054964,
-0.00020755
],
[
0.00317212,
0.00054964,
0.00020755
],
[
-0.00022192,
0.00100917,
0.00248201
],
[
0.00275531,
0.00031611,
0.00164797
],
[
-0.00301993,
0.00086575,
-0.00073348
],
[
0.00055493,
-0.00262279,
-0.00020272
],
[
-0.00104078,
-0.00161362,
0.00188177
],
[
0.00649984,
0.00093633,
0.00254418
],
[
-0.00699092,
-0.00008371,
-0.00084704
],
[
-0.00654014,
0.00102004,
-0.00240491
],
[
0,
0,
0
],
[
0.00654014,
-0.00102004,
0.00240491
],
[
0.00699092,
0.00008371,
0.00084704
],
[
-0.00649984,
-0.00093633,
-0.00254418
]
] | -0.000174
| 25.20637
|
pbe
| true
|
fbde547af2d0fa2cec7801750c202417_148_Pm1Dy12Er7
|
[
"Dy",
"Er",
"Y"
] | 13
|
A8B3C2
|
Dy2Er8Y3
|
Dy2 Y3 Er8
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.91527208,
0.76841536,
0.31532581
],
[
-1.27254719,
6.22149967,
4.66603986
],
[
-3.16627245,
-0.89103663,
12.28345677
]
] |
agm005604931
|
[
[
1.2926461142400703,
3.943873215020275,
9.728853668475129
],
[
-0.81619367424007,
2.1550051849797245,
7.535968771524873
],
[
0,
0,
0
],
[
2.110587955803073,
1.7734128311909954,
2.195949924792741
],
[
-1.634135515803073,
4.325465568809005,
15.068872515207259
],
[
-0.6945586958419454,
2.778998665323719,
4.073620542424186
],
[
1.1710111358419453,
3.3198797346762814,
13.191201897575816
],
[
-1.3910498969595606,
5.574742528201868,
8.148742355249059
],
[
1.8675023369595605,
0.5241358717981331,
9.11608008475094
],
[
-1.5134060086078505,
4.956245877894251,
11.598547292782143
],
[
-0.9393971161087018,
1.5454241821786112,
10.999643130141266
],
[
1.4158495561087017,
4.553454217821389,
6.265179309858735
],
[
1.9898584486078503,
1.1426325221057494,
5.666275147217858
]
] |
[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Dy",
"Dy",
"Y",
"Y",
"Y",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er",
"Er"
] |
2023-11-16 06:57:59
|
[
0.15384615384615385,
0.6153846153846154,
0.23076923076923078
] |
[
[
0.86926174,
0.00207045,
-0.37503588
],
[
0.00207041,
0.9985683,
0.9990524
],
[
-0.37503576,
0.9990523,
1.2436509
]
] | -64.792672
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.00208746,
0.00059803,
-0.0014076
],
[
0.00208746,
-0.00059803,
0.0014076
],
[
0,
0,
0
],
[
-0.00122052,
0.00171963,
0.00168423
],
[
0.00122052,
-0.00171963,
-0.00168423
],
[
-0.0001806,
-0.00127768,
-0.00544278
],
[
0.0001806,
0.00127768,
0.00544278
],
[
-0.00179331,
0.00425012,
-0.00050434
],
[
0.00179331,
-0.00425012,
0.00050434
],
[
0.00015724,
0.00040495,
-0.00189275
],
[
-0.0010365,
0.00156332,
0.0021924
],
[
0.0010365,
-0.00156332,
-0.0021924
],
[
-0.00015724,
-0.00040495,
0.00189275
]
] | -0.000311
| 17.085306
|
pbe
| true
|
01fc92838d7de0e5916b72c660d6adee_12_Dy2Y3Er8
|
[
"Dy",
"F",
"Fe"
] | 8
|
A6BC
|
DyF6Fe
|
Dy1 Fe1 F6
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.40393048,
1.99550781,
-1.18436051
],
[
1.1692537,
4.11147586,
1.08438766
],
[
-1.14510148,
-1.10427791,
4.11297934
]
] |
agm005785142
|
[
[
3.20246656763054,
1.0601743128481502,
-0.48429850818100006
],
[
0.0004998927024200015,
0.06238321719483998,
0.10782349139434
],
[
6.683551255100946,
4.789274728461099,
0.8105019326507733
],
[
-0.2544665036453667,
0.33819666728645004,
3.4181381168122265
],
[
1.4411950168198078,
0.23068826237903758,
1.4711982982068268
],
[
2.60032467478658,
3.0699890496563627,
0.35690546052533695
],
[
3.8185431246207515,
0.7853675154569724,
1.673127197312893
],
[
4.973955215402841,
3.161793237139177,
-0.24115673874205706
]
] |
[{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}]
|
[
"Dy",
"Fe",
"F",
"F",
"F",
"F",
"F",
"F"
] |
2023-11-16 06:57:59
|
[
0.125,
0.75,
0.125
] |
[
[
7.9945397,
6.359717,
-3.694437
],
[
6.359717,
11.212338,
-3.722029
],
[
-3.694437,
-3.722029,
7.001337
]
] | -45.486286
|
[
0.014,
2.962,
-0.037,
-0.037,
0.022,
0.022,
0.022,
0.022
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.0027526,
-0.003463,
0.00201648
],
[
0.0027526,
0.003463,
-0.00201648
],
[
-0.00268569,
-0.00284699,
0.00193159
],
[
-0.00268758,
-0.00308266,
0.00152428
],
[
0.00268569,
0.00284699,
-0.00193159
],
[
0.00268758,
0.00308266,
-0.00152428
]
] | 3.013404
| 0
|
pbe
| true
|
a6014a733709ce85742a25dd73d90b11_12_Dy1Fe1F6
|
[
"Dy",
"Ga",
"Zn"
] | 12
|
A3B2C
|
DyGa3Zn2
|
Dy2 Zn4 Ga6
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.1083998,
0.25772563,
-0.48018112
],
[
0.28034958,
6.14827731,
0.14009563
],
[
-0.58612884,
-0.92361037,
6.12471765
]
] |
agm002360378
|
[
[
3.1217597144650036,
5.2488336124972275,
1.7961263196574622
],
[
5.720940078904875,
4.951194363735799,
1.3583749265508724
],
[
0.08167627160257922,
0.5311975342678295,
4.426256329221863
],
[
2.680857602178666,
0.23355939331805078,
3.9885055596234045
],
[
4.152898957197975,
3.100482404925375,
0.6598893570442846
],
[
4.380706803568314,
1.1097508036010466,
2.2211987828657276
],
[
1.6497163135000705,
2.3819101420630484,
5.124741452747838
],
[
4.370894503947801,
-0.09092587702284544,
5.72436398567075
],
[
1.4317227439642735,
5.57331835462422,
0.0602677020617926
],
[
1.421909893902973,
4.372642256989345,
3.5634325980104737
],
[
1.2508128734688637,
1.975010377453639,
1.702143412921529
],
[
4.551803752134951,
3.5073819421735237,
4.082488381274389
]
] |
[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]
|
[
"Zn",
"Zn",
"Zn",
"Zn",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Ga",
"Dy",
"Dy"
] |
2023-11-16 06:57:59
|
[
0.16666666666666666,
0.5,
0.3333333333333333
] |
[
[
3.2249844,
-0.01886095,
0.00512542
],
[
-0.01886141,
3.3073509,
-0.08358936
],
[
0.00512544,
-0.0835894,
3.2668173
]
] | -35.814328
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.00075901,
-0.00872124,
0.00047028
],
[
0.00652861,
0.00498125,
0.00108686
],
[
-0.00652757,
-0.00498183,
-0.00108704
],
[
0.00075741,
0.00872013,
-0.00047081
],
[
0.00174568,
0.00149415,
0.00045747
],
[
0.00389024,
-0.00130062,
0.00246085
],
[
-0.00174431,
-0.00149267,
-0.00045595
],
[
-0.00153197,
-0.00233406,
0.00006603
],
[
0.00153175,
0.00233298,
-0.00006546
],
[
-0.00388984,
0.00130068,
-0.00246244
],
[
-0.00006724,
0.00173845,
0.00012641
],
[
0.00006625,
-0.00173722,
-0.0001262
]
] | 0
| 3.426641
|
pbe
| true
|
29773051988fded9a7aee22bb217ae12_2_Dy2Zn4Ga6
|
[
"Dy",
"Ge",
"Hg"
] | 14
|
A8B5C
|
Dy8Ge5Hg
|
Dy8 Hg1 Ge5
| 3
|
[
1,
1,
1
] | 3
|
[
[
7.27293967,
1e-8,
-2.5288506
],
[
-3.61553202,
6.28757823,
-2.58554153
],
[
-0.04187463,
-1e-8,
7.69993467
]
] |
agm006096173
|
[
[
-1.8308361231032755,
4.769625813225086,
-2.142085535288995
],
[
6.723392246108479,
0.677423366535497,
2.9418826349733647
],
[
4.545163174490946,
1.5266251298281475,
0.29747511201151655
],
[
3.1950366244428747,
2.401896316572534,
4.161653060755619
],
[
1.3555425234535095,
3.885681913427466,
-0.9074397080975456
],
[
1.3419115056185171,
5.610154863464503,
2.8257829282190414
],
[
0.9965984113762796,
1.5179524167749137,
1.5455050520965898
],
[
-1.8646762823873289,
4.760953100171853,
1.6193966153304111
],
[
-0.020937064999999824,
3.14378911,
3.8499675875
],
[
-1.3269605213194071,
2.383742696160852,
-0.003987213894652789
],
[
3.1506697306630196,
5.5189447472518465,
-2.5462236405749996
],
[
3.1827814682452815,
3.903835533839149,
1.3311233560028657
],
[
3.6155325200000004,
0,
2.585542035
],
[
2.2245752892629636,
0.7686334827481541,
6.39017268075464
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}]
|
[
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Hg",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge"
] |
2023-11-16 06:57:59
|
[
0.5714285714285714,
0.35714285714285715,
0.07142857142857142
] |
[
[
1.3423747,
4e-8,
0.10264325
],
[
1.5e-7,
1.198842,
2e-8
],
[
0.10264325,
1.7e-7,
1.2722445
]
] | -70.763499
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.00169187,
-0.00128293,
-0.00117802
],
[
0.00242305,
-0.00002592,
0.00015556
],
[
-0.00120493,
0.00191262,
0.00040707
],
[
-0.00050792,
-0.00103201,
0.00198813
],
[
0.00171718,
0.00103201,
-0.00112337
],
[
0.00093053,
0.00002592,
0.00224265
],
[
-0.00166171,
0.00128293,
-0.00122019
],
[
-0.00000432,
-0.00191262,
-0.00127183
],
[
0,
0,
0
],
[
0.00228897,
-0.001986,
-0.00163293
],
[
0.00041338,
0.00265971,
-0.00214594
],
[
-0.00080527,
0.001986,
0.00269395
],
[
0,
0,
0
],
[
-0.00189708,
-0.00265971,
0.00108492
]
] | 0.000014
| 7.8795
|
pbe
| true
|
313680e13c465f3eb961e9edd05bdb3f_82_Dy8Hg1Ge5
|
[
"Dy",
"Hg",
"In"
] | 4
|
A2BC
|
DyHg2In
|
Dy1 In1 Hg2
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.70978557,
0,
0
],
[
0,
3.70978557,
0
],
[
0,
0,
7.27633782
]
] |
agm001154386
|
[
[
1.854892785,
1.854892785,
3.63816891
],
[
0,
0,
5.453465376294286
],
[
0,
0,
1.8228724437057138
],
[
1.854892785,
1.854892785,
0
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}]
|
[
"In",
"Hg",
"Hg",
"Dy"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
4.252832,
0,
0
],
[
0,
4.252832,
0
],
[
0,
0,
4.0947666
]
] | -9.049565
|
[
0.002,
0.006,
0.006,
0.173
] |
[
[
0,
0,
0
],
[
0,
0,
0.00061386
],
[
0,
0,
-0.00061386
],
[
0,
0,
0
]
] | 0.254807
| 2.36098
|
pbe
| true
|
681ed049d4f47a9745854d04ec8e6481_123_Dy1In1Hg2
|
[
"Dy",
"Hg",
"Tl"
] | 4
|
A2BC
|
DyHgTl2
|
Dy1 Tl2 Hg1
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.61842704,
0,
0
],
[
2.80921352,
4.5122684,
0.00414039
],
[
2.80921352,
1.50827828,
4.25273846
]
] |
agm002335656
|
[
[
5.618427011907865,
5.988245955984071,
4.2340765759510095
],
[
5.61842704,
3.0425502443879626,
2.1512621687210802
],
[
2.8092135480921354,
1.505137965859622,
1.06423735681018
],
[
8.42764056,
4.515426513221665,
3.1926167666388796
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}]
|
[
"Tl",
"Tl",
"Hg",
"Dy"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
3.9802315,
0,
0
],
[
0,
3.3720527,
0.08095855
],
[
0,
0.08095801,
3.3154154
]
] | -9.996926
|
[
0,
0,
0,
0
] |
[
[
0,
0.00309024,
0.00194634
],
[
0,
-0.00288978,
-0.00215769
],
[
0,
5.7e-7,
-0.00002061
],
[
0,
-0.00020103,
0.00023196
]
] | 0
| 2.746895
|
pbe
| true
|
0bd43e0742a5eca514efc9a4cf1ea3a1_71_Dy1Tl2Hg1
|
[
"Dy",
"In",
"Pr"
] | 15
|
A8B6C
|
Dy6InPr8
|
Pr8 Dy6 In1
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.64655624,
0,
1e-8
],
[
9.5e-7,
8.11983544,
-4.68799129
],
[
-9.5e-7,
0.00000298,
9.37597837
]
] |
agm006029173
|
[
[
5.465794306248958,
0.34386716126008937,
2.377031005765155
],
[
5.4657944867481305,
5.889335253104015,
3.7972784878525436
],
[
5.4657938379426945,
1.8866307846050805,
7.889670091902371
],
[
1.180761933751043,
7.77597125873991,
2.3109560842348453
],
[
1.1807617532518695,
2.2305031668959843,
0.8907086021474565
],
[
1.180762402057305,
6.233207635394919,
-3.20168300190237
],
[
5.745085428002809,
2.70661109338918,
4.687993179966923
],
[
0.9014708119971903,
5.413227326610819,
-0.000006089966923089982
],
[
4.387902490908544,
5.30355476932265,
-2.1414392930507256
],
[
4.3879022931786595,
7.322607615620489,
0.9757454886274565
],
[
4.387902056954794,
3.6135114750598394,
1.165698990206942
],
[
2.258653749091457,
2.816283650677349,
6.829426383050726
],
[
2.2586539468213407,
0.7972308043795099,
3.7122416013725434
],
[
2.258654183045206,
4.50632694494016,
3.522288099793058
],
[
3.32327812,
0,
5e-9
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}]
|
[
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"In"
] |
2023-11-16 06:57:59
|
[
0.4,
0.06666666666666667,
0.5333333333333333
] |
[
[
0.6461382,
4e-8,
-7e-8
],
[
4e-8,
0.68767756,
-0.00000288
],
[
-7e-8,
0.00000296,
0.68767726
]
] | -67.492311
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0.00136496,
0.00189492,
-0.00116507
],
[
0.00136496,
0.00006152,
0.00222358
],
[
0.00136496,
-0.00195644,
-0.00105852
],
[
-0.00136496,
-0.00189492,
0.00116507
],
[
-0.00136496,
-0.00006152,
-0.00222358
],
[
-0.00136496,
0.00195644,
0.00105852
],
[
0.00680329,
0,
0
],
[
-0.00680329,
0,
0
],
[
0.00662743,
-0.00286179,
0.00034999
],
[
0.00662743,
0.00112779,
-0.00265338
],
[
0.00662743,
0.001734,
0.00230338
],
[
-0.00662743,
0.00286179,
-0.00034999
],
[
-0.00662743,
-0.00112779,
0.00265338
],
[
-0.00662743,
-0.001734,
-0.00230338
],
[
0,
0,
0
]
] | 0.00514
| 21.417385
|
pbe
| true
|
48211a09a4360ecce275a65347fb18c5_147_Pr8Dy6In1
|
[
"Dy",
"La",
"Nb"
] | 4
|
A2BC
|
Dy2LaNb
|
La1 Dy2 Nb1
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.32549973,
0,
0
],
[
1.66274986,
2.87996725,
0
],
[
1.66274986,
0.95998908,
11.83486754
]
] |
agm002008884
|
[
[
0,
0,
0
],
[
3.3254997250000002,
1.919978165,
5.91743377
],
[
1.6627515069361443,
0.9599900312029721,
8.945575408173744
],
[
4.988247943063856,
2.879966298797028,
2.889292131826255
]
] |
[{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Nb",
"La",
"Dy",
"Dy"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
2.597096,
0,
0
],
[
0,
2.597096,
0
],
[
0,
0,
2.831097
]
] | -21.923547
|
[
0.371,
0.017,
0.061,
0.061
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00336506
],
[
0,
0,
-0.00336506
]
] | 0.59317
| 6.852665
|
pbe
| true
|
9e746ed36b57618405ceebc01c19a52e_166_La1Dy2Nb1
|
[
"Dy",
"Li",
"Tl"
] | 7
|
A4B2C
|
DyLi2Tl4
|
Li2 Dy1 Tl4
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.7284282,
0,
1.47726933
],
[
2.13344773,
4.21976797,
1.47726931
],
[
-0.14594082,
-0.08974768,
8.7731102
]
] |
agm005841803
|
[
[
5.01694760552952,
3.0852137571087637,
8.859772555730844
],
[
1.6989875044704803,
1.0448065328912368,
2.867876284269155
],
[
0,
0,
0
],
[
5.894004904176377,
3.624567530330568,
6.05248934434308
],
[
0.8219302058236228,
0.5054527596694324,
5.67515949565692
],
[
4.181729468144904,
2.5715894720023247,
3.2271365319249283
],
[
2.5342056418550953,
1.5584308179976756,
8.500512308075072
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}]
|
[
"Li",
"Li",
"Dy",
"Tl",
"Tl",
"Tl",
"Tl"
] |
2023-11-16 06:57:59
|
[
0.14285714285714285,
0.2857142857142857,
0.5714285714285714
] |
[
[
3.723865,
0.00397347,
-0.02068093
],
[
0.00397347,
3.7198489,
-0.01271799
],
[
-0.02068093,
-0.01271799,
3.7835982
]
] | -19.27721
|
[
0,
0,
0,
0,
0,
0,
0
] |
[
[
0.00051419,
0.0003162,
-0.0016458
],
[
-0.00051419,
-0.0003162,
0.0016458
],
[
0,
0,
0
],
[
0.00141406,
0.00086959,
-0.00452611
],
[
-0.00141406,
-0.00086959,
0.00452611
],
[
-0.00067044,
-0.00041229,
0.00214592
],
[
0.00067044,
0.00041229,
-0.00214592
]
] | 0
| 3.494815
|
pbe
| true
|
7ad2a12e4546e9a10b09943f3c9dda97_166_Li2Dy1Tl4
|
[
"Dy",
"Lu",
"Tb"
] | 6
|
A4BC
|
DyLuTb4
|
Tb4 Dy1 Lu1
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.52270489,
0,
0
],
[
3.26135245,
5.64882814,
0
],
[
3.26135245,
1.88294271,
5.32576624
]
] |
agm001185706
|
[
[
0,
0,
0
],
[
6.522708122488664,
3.7658835244781144,
0.665313891459264
],
[
6.522708122488664,
1.8825584591304063,
3.3287377365056114
],
[
8.153715472602913,
4.707546054651461,
3.3287377365056114
],
[
4.891700777375431,
4.707546054651461,
3.3287377365056114
],
[
3.2613524475,
1.8829427125,
1.33144156
]
] |
[{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}]
|
[
"Lu",
"Tb",
"Tb",
"Tb",
"Tb",
"Dy"
] |
2023-11-16 06:57:59
|
[
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] |
[
[
3.219618,
0,
0
],
[
0,
3.219618,
0
],
[
0,
0,
3.219618
]
] | -26.089157
|
[
0,
0,
0,
0,
0,
0.001
] |
[
[
0,
0,
0
],
[
0,
0,
-0.00242366
],
[
0,
-0.00228505,
0.00080789
],
[
0.00197891,
0.00114252,
0.00080789
],
[
-0.00197891,
0.00114252,
0.00080789
],
[
0,
0,
0
]
] | 0.001951
| 8.572328
|
pbe
| true
|
ee271c8d3be31b83f7fbacdd313263e0_216_Tb4Dy1Lu1
|
[
"Dy",
"Mn",
"Sb"
] | 12
|
ABC
|
DyMnSb
|
Dy4 Mn4 Sb4
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.57450459,
0,
0
],
[
0,
7.34603258,
0
],
[
0,
0,
7.25206852
]
] |
agm002290158
|
[
[
1.1436261475,
2.870227892195698,
5.112898528357279
],
[
3.4308784425,
4.4758046878043025,
2.1391699916427207
],
[
3.4308784425,
6.543244182195698,
5.765204251642721
],
[
1.1436261475,
0.802788397804302,
1.4868642683572797
],
[
1.1436261475,
3.2614769997238913,
2.518912086134666
],
[
3.4308784425,
4.084555580276109,
4.733156433865334
],
[
3.4308784425,
6.934493289723892,
1.1071221738653338
],
[
1.1436261475,
0.4115392902761084,
6.144946346134666
],
[
1.1436261475,
5.888237758311401,
3.772973134128258
],
[
3.4308784425,
1.457794821688599,
3.4790953858717417
],
[
3.4308784425,
2.215221468311401,
7.105129645871742
],
[
1.1436261475,
5.130811111688599,
0.14693887412825798
]
] |
[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}]
|
[
"Sb",
"Sb",
"Sb",
"Sb",
"Mn",
"Mn",
"Mn",
"Mn",
"Dy",
"Dy",
"Dy",
"Dy"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
1.3541188,
0,
0
],
[
0,
0.00526862,
0
],
[
0,
0,
0.5716679
]
] | -75.651688
|
[
0,
0,
0,
0,
-0.002,
0.001,
0.001,
-0.002,
0,
0,
0,
0
] |
[
[
0,
0.00502233,
-0.00424866
],
[
0,
-0.00502233,
0.00424866
],
[
0,
0.00502233,
0.00424866
],
[
0,
-0.00502233,
-0.00424866
],
[
0,
0.00629997,
-0.02172226
],
[
0,
-0.00629997,
0.02172226
],
[
0,
0.00629997,
0.02172226
],
[
0,
-0.00629997,
-0.02172226
],
[
0,
-0.01305972,
0.01636166
],
[
0,
0.01305972,
-0.01636166
],
[
0,
-0.01305972,
-0.01636166
],
[
0,
0.01305972,
0.01636166
]
] | -0.00047
| 25.82471
|
pbe
| true
|
ca36e733e23780a791a5e5dcc2b053e8_62_Dy4Mn4Sb4
|
[
"Dy",
"Mg",
"Tb"
] | 28
|
A4B2C
|
Dy2MgTb4
|
Tb16 Dy8 Mg4
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.69815208,
0,
0
],
[
0,
11.83027325,
2.3158748
],
[
0,
2.46195181,
11.80073853
]
] |
agm005889244
|
[
[
1.6362364458315817,
3.679174704931076,
6.841018840428635
],
[
5.05070553986581,
5.296535520834118,
6.484657867559434
],
[
1.7016294998658095,
0.596470708084339,
1.8423437905708164
],
[
4.985312485831582,
2.201819924055612,
8.336751973328886
],
[
4.985312485831582,
12.090405135944387,
5.779861356671115
],
[
1.7016294998658095,
13.695754351915662,
12.274269539429184
],
[
5.05070553986581,
8.99568953916588,
7.631955462440565
],
[
1.6362364458315817,
10.613050355068923,
7.275594489571366
],
[
1.7128395941684182,
8.363335424931076,
2.098586975428635
],
[
4.99652258013419,
12.44264805083412,
13.542964532559434
],
[
1.6474465401341905,
7.742583238084339,
8.900650455570815
],
[
5.061915634168418,
6.885980644055612,
3.5943201083288856
],
[
5.061915634168418,
7.406244415944387,
10.522293221671115
],
[
1.6474465401341905,
6.54964182191566,
5.2159628744291835
],
[
4.99652258013419,
1.8495770091658814,
0.5736487974405657
],
[
1.7128395941684182,
5.9288896350689235,
12.018026354571365
],
[
3.34907604,
3.572852886637396,
3.528952453092314
],
[
0,
4.751405717994014,
9.482803724654637
],
[
0,
9.540819342005985,
4.633809605345363
],
[
3.34907604,
10.719372173362604,
10.587660876907686
],
[
3.34907604,
9.435566437994014,
4.740371859654638
],
[
0,
10.718965416637396,
10.587259118092314
],
[
3.34907604,
4.856658622005986,
9.376241470345363
],
[
0,
3.573259643362604,
3.529354211907686
],
[
3.296486101777567,
1.230975905,
5.900369265
],
[
6.645562141777567,
1.230975905,
5.900369265
],
[
3.4016659782224328,
5.915136625,
1.1579374
],
[
0.0525899382224328,
5.915136625,
1.1579374
]
] |
[{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]
|
[
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Mg",
"Mg",
"Mg",
"Mg"
] |
2023-11-16 06:57:59
|
[
0.2857142857142857,
0.14285714285714285,
0.5714285714285714
] |
[
[
0.13699655,
0,
0
],
[
0,
0.32872188,
-0.05280998
],
[
0,
-0.05280998,
0.33002773
]
] | -111.487895
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.00172008,
-0.00326525,
0.00366133
],
[
-0.00076095,
-0.00017831,
0.0022975
],
[
-0.00076095,
-0.00229512,
0.0002067
],
[
-0.00172008,
0.00362068,
-0.00331027
],
[
-0.00172008,
-0.00362068,
0.00331027
],
[
-0.00076095,
0.00229512,
-0.0002067
],
[
-0.00076095,
0.00017831,
-0.0022975
],
[
-0.00172008,
0.00326525,
-0.00366133
],
[
0.00172008,
-0.00326525,
0.00366133
],
[
0.00076095,
-0.00017831,
0.0022975
],
[
0.00076095,
-0.00229512,
0.0002067
],
[
0.00172008,
0.00362068,
-0.00331027
],
[
0.00172008,
-0.00362068,
0.00331027
],
[
0.00076095,
0.00229512,
-0.0002067
],
[
0.00076095,
0.00017831,
-0.0022975
],
[
0.00172008,
0.00326525,
-0.00366133
],
[
0,
0.00179354,
0.0017715
],
[
0,
0.00063073,
-0.00063858
],
[
0,
-0.00063073,
0.00063858
],
[
0,
-0.00179354,
-0.0017715
],
[
0,
0.00063073,
-0.00063858
],
[
0,
0.00179354,
0.0017715
],
[
0,
-0.00063073,
0.00063858
],
[
0,
-0.00179354,
-0.0017715
],
[
-0.00345172,
0,
0
],
[
-0.00345172,
0,
0
],
[
0.00345172,
0,
0
],
[
0.00345172,
0,
0
]
] | 0.000685
| 45.834526
|
pbe
| true
|
de9774322929411a6b2d263d8fca6c4f_68_Tb16Dy8Mg4
|
[
"Dy",
"Nd",
"Y"
] | 20
|
A3BC
|
Dy3NdY
|
Nd4 Dy12 Y4
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.5440162,
0.51644502,
0.6413732
],
[
0.86544914,
9.9402587,
1.79806562
],
[
0.86544914,
-0.36373406,
10.09502256
]
] |
agm003705305
|
[
[
5.773461289999999,
9.540470664143454,
2.9128998947074614
],
[
2.50145319,
0.5524989958565447,
9.62156148529254
],
[
5.773461289999999,
1.9358341559471164,
9.036287509826183
],
[
2.50145319,
8.157135504052883,
3.4981738701738165
],
[
2.3430902833977063,
6.942195231927606,
10.211780197824494
],
[
2.6598160966022935,
1.3388882750189974,
3.2530319854333065
],
[
5.931824196602293,
3.150774428072394,
2.3226811821755073
],
[
5.615098383397706,
8.754081384981001,
9.281429394566695
],
[
2.6342826014053817,
4.0272148873791505,
1.072584051507667
],
[
2.368623778594618,
9.645918973615869,
8.050453962466703
],
[
5.640631878594618,
6.06575477262085,
11.461877328492333
],
[
5.906290701405382,
0.4470506863841298,
4.484007417533297
],
[
1.3599114077003258,
3.8779506271246906,
8.715391589958957
],
[
3.642994972299674,
2.1471831964629504,
6.565951118659571
],
[
6.915003072299673,
6.215019032875308,
3.8190697900410444
],
[
4.631919507700326,
7.94578646353705,
5.968510261340429
],
[
4.630133467795321,
5.265277548942296,
8.116643705475742
],
[
6.916789112204679,
3.544533646494009,
5.97965145620087
],
[
3.6447810122046786,
4.827692111057703,
4.417817674524259
],
[
1.3581253677953213,
6.548436013505992,
6.55480992379913
]
] |
[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Nd",
"Nd",
"Nd",
"Nd",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Y",
"Y",
"Y",
"Y"
] |
2023-11-16 06:57:59
|
[
0.6,
0.2,
0.2
] |
[
[
0.86828184,
0.01447915,
0.01798166
],
[
0.01447919,
0.8727258,
0.01261728
],
[
0.01798171,
0.01261728,
0.8782355
]
] | -99.275159
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
-0.00194062,
0.00156262
],
[
0,
0.00194062,
-0.00156262
],
[
0,
0.00280608,
-0.00225951
],
[
0,
-0.00280608,
0.00225951
],
[
0.00035099,
-0.00247625,
0.0009824
],
[
-0.00035099,
-0.00148801,
0.0022097
],
[
-0.00035099,
0.00247625,
-0.0009824
],
[
0.00035099,
0.00148801,
-0.0022097
],
[
0.00116641,
-0.00227034,
0.00337383
],
[
-0.00116641,
-0.00378048,
0.00149839
],
[
-0.00116641,
0.00227034,
-0.00337383
],
[
0.00116641,
0.00378048,
-0.00149839
],
[
0.00035713,
0.00224122,
-0.00353655
],
[
-0.00035713,
0.00393324,
-0.00143523
],
[
-0.00035713,
-0.00224122,
0.00353655
],
[
0.00035713,
-0.00393324,
0.00143523
],
[
-0.00134146,
0.00180801,
-0.0041417
],
[
0.00134146,
0.00443205,
-0.0008829
],
[
0.00134146,
-0.00180801,
0.0041417
],
[
-0.00134146,
-0.00443205,
0.0008829
]
] | 0.000593
| 33.961197
|
pbe
| true
|
18a91c66873549fceb4c89935b5ca368_15_Nd4Dy12Y4
|
[
"Dy",
"P",
"Tm"
] | 12
|
A3B2C
|
Dy2P3Tm
|
Dy4 Tm2 P6
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.81144597,
-0.02242701,
-1.13869434
],
[
-3.67114709,
5.73750274,
-1.13871134
],
[
-0.01225031,
-0.02227409,
6.9062114
]
] |
agm005658112
|
[
[
5.058274561581371,
0.92639161949176,
2.3144096654573403
],
[
-0.17695289753101995,
3.8175280766432502,
-1.138705673339
],
[
-1.925555153286657,
4.76383606795558,
2.3143983395283003
],
[
1.5594724263760373,
2.84890567582267,
2.3144017139126998
],
[
-3.6812719371808447,
5.714060788917981,
5.76749315723552
],
[
3.315105361776054,
1.8987270565723602,
-1.13870001014192
],
[
0.608115513835481,
5.246263649024599,
3.483934930096543
],
[
-0.9742365122215607,
2.3664953746958215,
1.1448731681991975
],
[
4.082510222885344,
3.31362445312159,
3.4880696067683523
],
[
0.7850217932219182,
1.4052322023199872,
4.6267650906587425
],
[
2.5200278730287926,
0.4700297291951329,
1.1407486541482978
],
[
2.362832598116437,
4.276690370211781,
0.002032616544267908
]
] |
[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Dy",
"Dy",
"Dy",
"Dy",
"Tm",
"Tm",
"P",
"P",
"P",
"P",
"P",
"P"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.5,
0.16666666666666666
] |
[
[
0.2580718,
-0.02440229,
0.08382073
],
[
-0.02440229,
0.22707072,
0.15254621
],
[
0.08382075,
0.15254624,
0.08734337
]
] | -79.142135
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00043355,
0.00023822,
0
],
[
0.00043355,
-0.00023822,
0
],
[
-0.00381427,
0.00209585,
-1e-8
],
[
0.00381427,
-0.00209585,
1e-8
],
[
-0.00111488,
-0.00202901,
-0.00355854
],
[
0.00111488,
0.00202901,
0.00355854
],
[
-0.00157599,
0.00174707,
0.00066262
],
[
0.00231973,
-0.00039353,
0.00066262
],
[
-0.00231973,
0.00039353,
-0.00066262
],
[
0.00157599,
-0.00174707,
-0.00066262
]
] | 0
| 1.738759
|
pbe
| true
|
f7a5aa25609021343a9ec7e2bfcaeb4a_12_Dy4Tm2P6
|
[
"Dy",
"Pb",
"Se"
] | 4
|
A2BC
|
Dy2PbSe
|
Dy2 Pb1 Se1
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.54121352,
0,
0
],
[
0,
3.54121352,
0
],
[
0,
0,
8.03691429
]
] |
agm001129504
|
[
[
1.77060676,
1.77060676,
4.018457145
],
[
1.77060676,
1.77060676,
0
],
[
0,
0,
6.231177654771941
],
[
0,
0,
1.8057366352280588
]
] |
[{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}]
|
[
"Pb",
"Se",
"Dy",
"Dy"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
1.6732341,
0,
0
],
[
0,
1.6732341,
0
],
[
0,
0,
1.9046715
]
] | -20.195877
|
[
-0.005,
-0.004,
0.168,
0.168
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00142583
],
[
0,
0,
-0.00142583
]
] | 0.444719
| 3.38871
|
pbe
| true
|
1bd80734f859dd8cf8da87c0fe58ce45_123_Dy2Pb1Se1
|
[
"Dy",
"Pd",
"Y"
] | 8
|
A6BC
|
DyPd6Y
|
Dy1 Y1 Pd6
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.12925581,
0,
0
],
[
0,
4.12925581,
0
],
[
0,
0,
8.25909216
]
] |
agm003774446
|
[
[
0,
0,
4.12954608
],
[
0,
0,
0
],
[
2.064627905,
2.064627905,
0
],
[
2.064627905,
2.064627905,
4.12954608
],
[
2.064627905,
0,
2.0744632676494845
],
[
2.064627905,
0,
6.184628892350514
],
[
0,
2.064627905,
2.0744632676494845
],
[
0,
2.064627905,
6.184628892350514
]
] |
[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Dy",
"Y",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
] |
2023-11-16 06:57:59
|
[
0.125,
0.75,
0.125
] |
[
[
4.1374626,
0,
0
],
[
0,
4.1374626,
0
],
[
0,
0,
4.119509
]
] | -49.084789
|
[
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00774283
],
[
0,
0,
0.00774283
],
[
0,
0,
-0.00774283
],
[
0,
0,
0.00774283
]
] | 0.000001
| 5.807734
|
pbe
| true
|
143774f5fa7ce086a8a23a0487ede66b_123_Dy1Y1Pd6
|
[
"Dy",
"Sm",
"Zn"
] | 12
|
A6B5C
|
DySm5Zn6
|
Sm5 Dy1 Zn6
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.85532204,
-0.02901644,
1.62649479
],
[
0.03909318,
7.2675294,
0.01303019
],
[
0.00602502,
-0.01457488,
8.11781842
]
] |
agm006104576
|
[
[
4.089214448254385,
5.442701604355681,
4.043515523753754
],
[
4.069291193930006,
1.7667360574305726,
4.03679209309533
],
[
2.437349432360899,
1.766599863914665,
0.8164820250864333
],
[
2.463090807639101,
5.457338216085335,
8.940861374913567
],
[
0.8311490460699942,
5.457202022569428,
5.72055130690467
],
[
0.8112257917456146,
1.7812364756443193,
5.713827876246246
],
[
3.263991290210579,
3.604695408377659,
6.489392135408361
],
[
1.6638339553834969,
7.252986298884526,
3.2521581572017704
],
[
0.01954659,
3.6337647,
0.006515095
],
[
3.236606284616503,
-0.029048218884526404,
6.50518524279823
],
[
1.6364489497894212,
3.6192426716223416,
3.2679512645916398
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Sm",
"Sm",
"Sm",
"Sm",
"Sm",
"Dy"
] |
2023-11-16 06:57:59
|
[
0.08333333333333333,
0.4166666666666667,
0.5
] |
[
[
1.5333921,
-0.00042367,
0.03274664
],
[
-0.00042412,
1.6902205,
-0.00079571
],
[
0.03274675,
-0.00079552,
1.6388974
]
] | -39.691839
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0.00290528,
0.00215094,
-0.0033598
],
[
0.00327781,
-0.00220194,
-0.0031754
],
[
-0.00020179,
0.00432127,
-0.00010455
],
[
0.00020179,
-0.00432127,
0.00010455
],
[
-0.00327781,
0.00220194,
0.0031754
],
[
-0.00290528,
-0.00215094,
0.0033598
],
[
0.00084785,
0.00003247,
-0.0021865
],
[
0.00189675,
0.00001878,
-0.00386124
],
[
0,
0,
0
],
[
-0.00189675,
-0.00001878,
0.00386124
],
[
-0.00084785,
-0.00003247,
0.0021865
],
[
0,
0,
0
]
] | 0.000608
| 13.667909
|
pbe
| true
|
ed20f373045fabdd1737568794e032d6_10_Sm5Dy1Zn6
|
[
"Dy",
"Tb",
"Y"
] | 12
|
A7B3C2
|
Dy7Tb2Y3
|
Tb2 Dy7 Y3
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.58254582,
0,
0
],
[
0,
5.76877254,
-0.28271299
],
[
0,
-3.71848294,
18.8027027
]
] |
agm003352794
|
[
[
1.79127291,
2.2964630883413424,
5.370653456083964
],
[
1.79127291,
-0.2461734883413429,
13.149336253916038
],
[
1.79127291,
2.436520613656947,
8.50057503010164
],
[
1.79127291,
-0.3862310136569468,
10.019414679898361
],
[
0,
2.1232945240255554,
2.575003294829101
],
[
0,
0,
0
],
[
0,
-0.07300492402555539,
15.944986415170899
],
[
1.79127291,
-3.017943873191302,
15.457860539844473
],
[
1.79127291,
5.068233473191302,
3.0621291701555275
],
[
1.79127291,
2.88438627,
-0.141356495
],
[
0,
-0.5130375572934808,
6.870780736312751
],
[
0,
2.56332715729348,
11.64920897368725
]
] |
[{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Tb",
"Tb",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Dy",
"Y",
"Y",
"Y"
] |
2023-11-16 06:57:59
|
[
0.5833333333333334,
0.16666666666666666,
0.25
] |
[
[
0.8711522,
0,
0
],
[
0,
0.97920656,
0.03503891
],
[
0,
0.03503881,
1.0000435
]
] | -59.845067
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
-0.00275562,
0.00378409
],
[
0,
0.00275562,
-0.00378409
],
[
0,
0.00049341,
-0.0031336
],
[
0,
-0.00049341,
0.0031336
],
[
0,
-0.00183651,
0.00010451
],
[
0,
0,
0
],
[
0,
0.00183651,
-0.00010451
],
[
0,
0.00108326,
-0.00841864
],
[
0,
-0.00108326,
0.00841864
],
[
0,
0,
0
],
[
0,
-0.00222846,
-0.00020034
],
[
0,
0.00222846,
0.00020034
]
] | 0.000051
| 15.439882
|
pbe
| true
|
d6894f04e14f7894b7c316dcdf99c546_10_Tb2Dy7Y3
|