pos
listlengths 1
20
| cell
listlengths 3
3
| atomic_numbers
listlengths 1
20
| pbc
listlengths 3
3
| ids
stringlengths 4
18
| space_group
stringclasses 179
values | chemical_system
stringlengths 1
19
| energy_above_hull
float64 0
0.1
| dft_band_gap
float64 0
9.72
⌀ | dft_bulk_modulus
float64 0.54
401
⌀ | dft_mag_density
float64 -0.18
0.24
⌀ | hhi_score
float64 0
9.1k
| ml_bulk_modulus
float64 1.09
399
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
[
-2.0249869200000004,
-1.1691267433674715,
-3.7626801214940007
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[
-2.0249869200000004,
1.169126743367471,
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[
-2.0249869200000004,
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],
[
-2.0249869200000004,
1.169126743367471,
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]
] |
[
[
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[
-2.0249869199999995,
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2.4798937498932575e-16
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[
0,
0,
-6.683957
]
] |
[
32,
32,
32,
32
] |
[
1,
1,
1
] |
mp-1007760
|
P6_3/mmc
|
Ge
| 0.008024
| 0
| 58.954219
| 0
| 1,900
| 59.947903
|
[
[
0,
0,
-5.388766123538
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[
0,
0,
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[
0,
0,
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[
0,
0,
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[
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[
-2.0403580600000004,
1.1780012751842224,
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[
[
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[
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[
0,
0,
-13.247926
]
] |
[
32,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] |
mp-1091415
|
P6_3/mmc
|
Ge
| 0
| 0
| null | 0
| 1,900
| 58.70816
|
[
[
-1.8409744431779034e-16,
3.0065394274653907,
2.19860594697668
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0,
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[
0,
0,
0
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[
1.5640905649999999,
3.0065394274653907,
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[
-2.471137749088879e-16,
4.035674205508692,
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[
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[
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1.056959567629918
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[
1.5640905649999999,
2.171682416761819,
3.340252326323442
]
] |
[
[
3.12818113,
0,
1.9154585040038254e-16
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[
-3.681948886355807e-16,
6.013078854930781,
-1.9127625960466406
],
[
0,
0,
6.30997449
]
] |
[
46,
46,
46,
46,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002297858>
|
Cmmm
|
O-Pd
| 0
| null | null | 0.000001
| 6,619.885814
| 169.217133
|
[
[
-1.54272170685383e-16,
2.519455745,
1.8037036597229095
],
[
1.59495498,
0,
2.715121639446417
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[
1.5949549799999998,
2.519455745,
4.61526547005892
],
[
0,
0,
5.4717490961835855
]
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[
[
3.18990996,
0,
1.9532565110411307e-16
],
[
-3.08544341370766e-16,
5.03891149,
3.08544341370766e-16
],
[
0,
0,
5.47743577
]
] |
[
40,
40,
40,
22
] |
[
1,
1,
1
] |
alex<agm001827697>
|
Pmm2
|
Ti-Zr
| 0.046593
| null | null | -0.000004
| 2,451.131589
| 97.83326
|
[
[
0.6374862007120222,
0.6858064046550943,
2.3605254964214657
],
[
1.7405863152640675,
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6.4451565714214665
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[
3.336210293991012,
1.3769971125113432,
4.184274995431561
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1.2102611421186713
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[
3.163490138270438,
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3.544715533497414
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[
0.15412434501803413,
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0.5707016801845244
]
] |
[
[
0.2999345504037302,
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[
4.11246590780445,
0,
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],
[
-0.2999345504037302,
4.101513758154176,
7.058644928312889
]
] |
[
60,
60,
28,
28,
51,
51
] |
[
1,
1,
1
] |
alex<agm002295859>
|
I4_1md
|
Nd-Ni-Sb
| 0.038214
| null | null | -0
| 2,923.276092
| 84.285477
|
[
[
-1.5821371450000001,
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[
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0.9134473065606554,
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[
[
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[
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1.9375591904363818e-16
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[
0,
0,
-14.709771
]
] |
[
3,
3,
3,
3,
12,
12
] |
[
1,
1,
1
] |
mp-1094569
|
P-3m1
|
Li-Mg
| 0.041372
| 0
| null | -0.000019
| 1,845.049362
| 20.420931
|
[
[
0,
0,
0
],
[
3.3306690738754696e-16,
3.293590558510913,
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[
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8.24586147150856,
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[
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1.3543068203623727
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[
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6.034287650888066,
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[
-0.781909438353831,
6.034287650888066,
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]
] |
[
[
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[
1.5526134789167032,
4.39145407801455,
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[
-3.105226957833406,
4.39145407801455,
0
]
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[
65,
12,
30,
30,
30,
30
] |
[
1,
1,
1
] |
alex<agm002221446>
|
F-43m
|
Mg-Tb-Zn
| 0.065664
| null | null | 0
| 2,252.203353
| 58.979637
|
[
[
0,
0,
-3.357911905
],
[
0,
0,
0
],
[
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[
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[
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1.2783096432995102,
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[
-2.21409725,
1.2783096432995102,
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] |
[
[
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[
-2.2140972499999996,
3.8349289298985307,
2.711487110213457e-16
],
[
0,
0,
-6.71582381
]
] |
[
65,
12,
30,
30,
30,
30
] |
[
1,
1,
1
] |
alex<agm003751607>
|
P6/mmm
|
Mg-Tb-Zn
| 0.014298
| null | null | -0.000456
| 2,252.203353
| 63.387833
|
[
[
-1.5910798677331191e-16,
2.598430615,
1.5910798677331191e-16
],
[
0,
0,
2.598430615
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[
1.8689603949999998,
2.598430615,
2.5984306150000003
],
[
1.868960395,
0,
1.1444081827349616e-16
]
] |
[
[
3.73792079,
0,
2.288816365469923e-16
],
[
-3.1821597354662383e-16,
5.19686123,
3.1821597354662383e-16
],
[
0,
0,
5.19686123
]
] |
[
65,
65,
12,
30
] |
[
1,
1,
1
] |
alex<agm001215015>
|
P4/mmm
|
Mg-Tb-Zn
| 0.056845
| null | null | -0.000002
| 2,752.364888
| 50.468121
|
[
[
0,
0,
5.965730836831097
],
[
0,
0,
1.7375830531689036
],
[
1.80984669,
1.80984669,
3.851656945
],
[
1.80984669,
1.80984669,
2.216422955855932e-16
]
] |
[
[
3.61969338,
0,
2.216422955855932e-16
],
[
-2.216422955855932e-16,
3.61969338,
2.216422955855932e-16
],
[
0,
0,
7.70331389
]
] |
[
65,
65,
12,
30
] |
[
1,
1,
1
] |
alex<agm001139177>
|
P4/mmm
|
Mg-Tb-Zn
| 0.027274
| null | null | 0.001118
| 2,752.364888
| 42.317913
|
[
[
1.1110176163502184e-15,
3.189571708972685,
-9.344855533832684e-16
],
[
9.999953138877027e-16,
9.56871512691805,
-2.3153566841571566e-17
],
[
0,
0,
0
],
[
1.5559014179253426e-15,
6.379143417945368,
-7.124409484582371e-16
]
] |
[
[
1.5035785229968999,
4.252762278630245,
2.6042743950000005
],
[
1.5035785229968999,
4.252762278630245,
-2.6042743949999996
],
[
-3.0071570459937993,
4.252762278630245,
0
]
] |
[
65,
65,
12,
30
] |
[
1,
1,
1
] |
alex<agm001094219>
|
Fm-3m
|
Mg-Tb-Zn
| 0.057875
| null | null | 0.00053
| 2,752.364888
| 50.969925
|
[
[
1.95997196,
1.3007215686096538,
5.197762678609654
],
[
1.9599719599999998,
5.197762678609654,
6.493360651390346
],
[
1.9599719599999998,
2.596319541390346,
1.300721568609654
],
[
1.9599719599999996,
6.493360651390346,
2.596319541390347
],
[
-2.386249460753574e-16,
3.89704111,
3.8970411100000004
],
[
0,
0,
0
],
[
-4.1587529353269217e-16,
6.791758959762778,
4.899364370237222
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[
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2.8947178497627792,
6.791758959762779
],
[
-2.9999954469338005e-16,
4.899364370237222,
1.0023232602372214
],
[
-6.137459861802261e-17,
1.002323260237221,
2.8947178497627792
]
] |
[
[
3.91994392,
0,
2.4002733872325645e-16
],
[
-4.772498921507148e-16,
7.79408222,
4.772498921507148e-16
],
[
0,
0,
7.79408222
]
] |
[
65,
65,
65,
65,
12,
12,
30,
30,
30,
30
] |
[
1,
1,
1
] |
alex<agm002221439>
|
P4/mbm
|
Mg-Tb-Zn
| 0.025589
| null | null | -0.000002
| 2,634.488704
| 64.781311
|
[
[
4.291575473792477,
3.4901320572421937,
7.077692638022563
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[
1.2637851065793948,
1.469601414836485,
2.7460322948018745
],
[
0,
0,
0
],
[
2.472716953647809,
1.4202104050281366,
5.619312473370098
],
[
3.0826436267240633,
3.5395230670505415,
4.204412459454339
]
] |
[
[
4.127976225916527,
0,
1.7794634117241914
],
[
1.4273843544553455,
4.959733472078678,
2.366516871100245
],
[
0,
0,
5.67774465
]
] |
[
65,
65,
12,
30,
30
] |
[
1,
1,
1
] |
alex<agm002344158>
|
Immm
|
Mg-Tb-Zn
| 0.07245
| null | null | 0.000199
| 2,634.488704
| 56.902267
|
[
[
-1.244290241411714,
-1.8818097560804306,
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[
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1.8818097560804303,
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[
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[
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1.1633403170857888,
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],
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],
[
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0.6079973277729086,
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],
[
-0.10449072957271532,
2.4904664597532236,
-0.6185814992116785
],
[
-0.4020199912917739,
-0.6079973277729088,
-2.3799444240450227
]
] |
[
[
-3.502473909613593,
0,
0.5916375685197913
],
[
-0.20898145914543065,
4.980932919506447,
-1.237162998423357
],
[
0.20898145914543065,
-4.980932919506447,
-9.425917901576643
]
] |
[
65,
65,
65,
12,
12,
30,
30,
30
] |
[
1,
1,
1
] |
alex<agm003328641>
|
Immm
|
Mg-Tb-Zn
| 0.075007
| null | null | 0.000208
| 2,598.542328
| 58.910198
|
[
[
0,
0,
3.3703801949463785
],
[
0,
0,
6.905694586422236
],
[
0,
0,
10.479516873577763
],
[
0,
0,
14.014831265053623
],
[
0,
0,
0
],
[
1.785849515,
1.785849515,
1.520007813976177
],
[
1.785849515,
1.785849515,
5.1234717128188905
],
[
1.785849515,
1.785849515,
8.69260573
],
[
1.785849515,
1.785849515,
12.261739747181112
],
[
1.785849515,
1.785849515,
15.865203646023824
]
] |
[
[
3.57169903,
0,
2.187034892303603e-16
],
[
-2.187034892303603e-16,
3.57169903,
2.187034892303603e-16
],
[
0,
0,
17.38521146
]
] |
[
65,
65,
65,
65,
12,
30,
30,
30,
30,
30
] |
[
1,
1,
1
] |
alex<agm003645304>
|
P4/mmm
|
Mg-Tb-Zn
| 0.058066
| null | null | 0.001328
| 2,638.37561
| 72.678596
|
[
[
2.0023833154446912e-10,
2.1079126421273373,
4.157420744172054
],
[
1.5198190003688938,
3.8833572535095047,
6.0989506840194
],
[
1.4312461906710643e-10,
1.506675993550754,
-0.2386547578635295
],
[
1.5198190003117806,
3.282120604932921,
1.7028751819838175
],
[
4.841998980174699e-10,
5.09718196068098,
3.66886646401409
],
[
1.5198190000278191,
0.29285128637927793,
2.191429462141781
]
] |
[
[
3.039638,
0,
1.8612414736333312e-16
],
[
-1.5198189994879812,
5.390033247060258,
-1.6505325138441296
],
[
0,
0,
7.51082844
]
] |
[
3,
3,
3,
3,
12,
12
] |
[
1,
1,
1
] |
mp-1094601
|
C2/m
|
Li-Mg
| 0.009168
| 0
| null | -0.000123
| 1,845.049362
| 21.328773
|
[
[
1.750571685,
1.750571685,
8.702959336241939
],
[
1.750571685,
1.750571685,
1.8253931137580601
],
[
1.750571685,
1.750571685,
5.264176225
],
[
0,
0,
0
],
[
0,
0,
6.811008505099569
],
[
0,
0,
3.717343944900432
]
] |
[
[
3.50114337,
0,
2.1438320107132385e-16
],
[
-2.1438320107132385e-16,
3.50114337,
2.1438320107132385e-16
],
[
0,
0,
10.52835245
]
] |
[
65,
65,
12,
30,
30,
30
] |
[
1,
1,
1
] |
alex<agm003435598>
|
P4/mmm
|
Mg-Tb-Zn
| 0.092642
| null | null | 0.000814
| 2,545.254463
| 64.194702
|
[
[
2.06897188,
0,
8.258055732338391
],
[
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2.06897188,
2.9996937776616095
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[
2.06897188,
2.06897188,
2.533759790367882e-16
],
[
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2.06897188,
9.573179275446886
],
[
2.06897188,
0,
4.157137903808191
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[
2.06897188,
0,
1.6845702345531153
],
[
-1.266879895183941e-16,
2.06897188,
7.10061160619181
],
[
0,
0,
5.628874755
],
[
0,
0,
0
],
[
2.06897188,
2.06897188,
5.628874755
]
] |
[
[
4.13794376,
0,
2.533759790367882e-16
],
[
-2.533759790367882e-16,
4.13794376,
2.533759790367882e-16
],
[
0,
0,
11.25774951
]
] |
[
65,
65,
12,
30,
30,
30,
30,
30,
30,
30
] |
[
1,
1,
1
] |
alex<agm003511031>
|
P-4m2
|
Mg-Tb-Zn
| 0.046451
| null | null | 0.000137
| 2,334.23215
| 65.479164
|
[
[
2.2188369674447093,
1.3151232721022066,
2.3617075621194714
],
[
2.1117141651293528e-8,
3.8395135754488887,
4.046844887882536
],
[
-9.036956473632359e-10,
3.2390401868140195,
0.5039090730321767
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[
0,
0,
0
],
[
2.2188369894655464,
1.9155966607370754,
5.9046433769698305
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[
-2.3902600649170344e-10,
0.8567208502394345,
4.540188141062298
],
[
2.2188369888008768,
4.2979159973116605,
1.868364308939708
]
] |
[
[
4.43767398,
0,
2.7172916176332474e-16
],
[
-2.218836991438149,
5.154636847551095,
-0.7742400799979939
],
[
0,
0,
7.18279253
]
] |
[
65,
65,
12,
12,
12,
30,
30
] |
[
1,
1,
1
] |
alex<agm003307392>
|
C2/m
|
Mg-Tb-Zn
| 0.084648
| null | null | 0.000102
| 2,435.560908
| 48.765774
|
[
[
0,
0,
0
],
[
0,
0,
7.385231235237201
],
[
0,
0,
3.973333864762799
],
[
1.8478678899999998,
1.84786789,
9.388567940966535
],
[
1.8478678899999998,
1.84786789,
1.9699971590334653
],
[
1.8478678899999998,
1.84786789,
5.67928255
]
] |
[
[
3.69573578,
0,
2.2629854967356735e-16
],
[
-2.2629854967356735e-16,
3.69573578,
2.2629854967356735e-16
],
[
0,
0,
11.3585651
]
] |
[
65,
65,
65,
12,
12,
30
] |
[
1,
1,
1
] |
alex<agm003438183>
|
P4/mmm
|
Mg-Tb-Zn
| 0.034588
| null | null | 0
| 2,753.218489
| 41.404343
|
[
[
1.8704035149999998,
1.870403515,
1.6916084928916018
],
[
1.8704035149999998,
1.870403515,
5.603432449435094
],
[
1.8704035149999998,
1.870403515,
9.48230067
],
[
1.8704035149999998,
1.870403515,
13.361168890564908
],
[
1.8704035149999998,
1.870403515,
17.272992847108398
],
[
0,
0,
3.6709683990831303
],
[
0,
0,
7.544122016326255
],
[
0,
0,
11.420479323673746
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[
0,
0,
15.293632940916872
],
[
0,
0,
0
]
] |
[
[
3.74080703,
0,
2.2905836777587084e-16
],
[
-2.2905836777587084e-16,
3.74080703,
2.2905836777587084e-16
],
[
0,
0,
18.96460134
]
] |
[
65,
65,
65,
65,
65,
12,
12,
12,
12,
30
] |
[
1,
1,
1
] |
alex<agm003645303>
|
P4/mmm
|
Mg-Tb-Zn
| 0.042016
| null | null | 0.000017
| 2,753.945354
| 46.838455
|
[
[
2.1054580608758284,
0.6338962898420418,
6.06178326
],
[
0.040493669524437136,
4.7409876508370195,
2.0205944200000006
],
[
0.01606766249233675,
1.5290689667196968,
3.600631364467488
],
[
2.129884067907929,
3.845814973959365,
4.481746315532513
],
[
0.01606766249233675,
1.5290689667196968,
0.4405574755325122
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[
2.129884067907929,
3.845814973959365,
7.641820204467489
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[
2.115567596041728,
2.50094956850095,
2.0205944200000006
],
[
0.030384134358537707,
2.8739343721781117,
6.06178326
]
] |
[
[
4.19885333,
0,
2.571056145336853e-16
],
[
-2.0529015995997346,
5.374883940679061,
3.523056961916521e-16
],
[
0,
0,
8.08237768
]
] |
[
65,
65,
12,
12,
12,
12,
30,
30
] |
[
1,
1,
1
] |
alex<agm002286644>
|
Cmcm
|
Mg-Tb-Zn
| 0.077572
| null | null | 0
| 2,349.382521
| 48.344337
|
[
[
1.88185288,
3.854552292043557e-17,
4.5988242988602455
],
[
1.8818528799999998,
2.8071664673244765,
1.6207183155698783
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[
1.8818528800000003,
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1.6207183155698779
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[
-2.115691719961419e-33,
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1.826571540125778
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[
3.7637057599999997,
5.208007782100018,
3.0068446949371124
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[
3.7637057600000006,
-5.208007782100018,
3.00684469493711
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[
3.7637057599999997,
2.263288379226203,
3.920130465000001
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[
3.7637057600000006,
-2.2632883792262035,
3.920130465
]
] |
[
[
3.76370576,
0,
2.304605105958228e-16
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[
-4.157593303750156e-16,
6.78986513767861,
3.9201304650000015
],
[
4.157593303750156e-16,
-6.78986513767861,
3.920130464999999
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[
65,
65,
65,
12,
12,
12,
30,
30
] |
[
1,
1,
1
] |
alex<agm003332152>
|
P-62m
|
Mg-Tb-Zn
| 0.09392
| null | null | 0.002466
| 2,590.733297
| 52.182686
|
[
[
1.79745582,
1.79745582,
2.172321698496534
],
[
1.79745582,
1.79745582,
5.687475320826739
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[
1.79745582,
1.79745582,
9.2278233
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[
1.79745582,
1.79745582,
12.768171279173263
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[
1.79745582,
1.79745582,
16.283324901503466
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[
0,
0,
0
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[
0,
0,
3.8674508764870805
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[
0,
0,
7.44671406296817
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[
0,
0,
11.00893253703183
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[
0,
0,
14.588195723512921
]
] |
[
[
3.59491164,
0,
2.201248516571781e-16
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[
-2.201248516571781e-16,
3.59491164,
2.201248516571781e-16
],
[
0,
0,
18.4556466
]
] |
[
65,
65,
65,
65,
65,
12,
30,
30,
30,
30
] |
[
1,
1,
1
] |
alex<agm003645302>
|
P4/mmm
|
Mg-Tb-Zn
| 0.008003
| null | null | 0.002526
| 2,750.964782
| 66.442451
|
[
[
4.27330394,
2.6770495568231216,
5.957688177734203
],
[
2.744241046052063e-34,
2.173370634089627e-16,
3.091190564531595
],
[
4.27330394,
3.8209845313324786,
2.2060464477342037
],
[
2.13665197,
4.0948523248542623e-16,
5.663600809194068
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[
2.13665197,
1.593211910499434,
0.9198413254029668
],
[
2.136651969999999,
4.904822177656166,
4.671483055402967
],
[
2.1366519699999995,
2.1660113627185327,
3.7516417300000007
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[
0,
0,
0
],
[
2.13665197,
-2.166011362718534,
3.75164173
]
] |
[
[
4.27330394,
0,
2.6166439959523867e-16
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[
-3.978898323405073e-16,
6.4980340881556,
3.751641730000001
],
[
3.978898323405073e-16,
-6.4980340881556,
3.7516417299999985
]
] |
[
65,
65,
65,
12,
12,
12,
30,
30,
30
] |
[
1,
1,
1
] |
alex<agm002161585>
|
P-62m
|
Mg-Tb-Zn
| 0.01995
| null | null | -0.000001
| 2,530.163407
| 53.807426
|
[
[
-2.52597499,
1.4583723404427626,
-4.6096361175
],
[
-2.52597499,
-1.4583723404427629,
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[
0,
0,
0
],
[
0,
0,
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[
-2.52597499,
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-4.6096361175
],
[
-2.52597499,
1.4583723404427626,
-1.5365453725000007
]
] |
[
[
-2.5259749900000004,
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[
-2.5259749899999995,
4.375117021328287,
3.0934271862297675e-16
],
[
0,
0,
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]
] |
[
65,
65,
12,
12,
30,
30
] |
[
1,
1,
1
] |
alex<agm003611308>
|
P6_3/mmc
|
Mg-Tb-Zn
| 0.030218
| null | null | -0.000295
| 2,530.163407
| 54.500542
|
[
[
0,
0,
0
],
[
0,
0,
7.803655350059251
],
[
0,
0,
3.5090369699407487
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[
1.79835943,
1.79835943,
5.65634616
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[
1.79835943,
1.79835943,
9.510117970561959
],
[
1.79835943,
1.79835943,
1.8025743494380417
]
] |
[
[
3.59671886,
0,
2.2023551196659587e-16
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[
-2.2023551196659587e-16,
3.59671886,
2.2023551196659587e-16
],
[
0,
0,
11.31269232
]
] |
[
65,
65,
65,
12,
30,
30
] |
[
1,
1,
1
] |
alex<agm002286292>
|
P4/mmm
|
Mg-Tb-Zn
| 0.015432
| null | null | 0.001772
| 2,751.566813
| 58.90984
|
[
[
1.5644691900252845e-16,
-2.554972080300261,
4.425341455
],
[
3.3265192449999996,
2.5549720803002596,
4.425341455000001
],
[
6.65303849,
2.554972080300259,
4.425341455
],
[
3.3265192450000005,
-2.554972080300261,
4.425341455
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[
4.9897788675,
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2.7885112922923763
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[
4.9897788675,
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3.0310858088538115
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[
4.9897788675,
5.249994623035809,
3.0310858088538133
],
[
1.6632596225,
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6.062171617707623
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[
1.6632596225000003,
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1.3942556461461881
],
[
1.6632596224999998,
2.4149216178649713,
1.3942556461461888
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[
0,
0,
0
],
[
3.3265192450000005,
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4.425341454999998
],
[
4.9897788675,
-9.93025100888936e-16,
5.764654938112854
],
[
4.9897788675,
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1.5430139859435732
],
[
4.9897788675,
2.6725786204436384,
1.5430139859435739
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[
1.6632596225,
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3.0860279718871464
],
[
1.6632596225000003,
-4.992337620457143,
2.882327469056426
],
[
1.6632596224999998,
4.992337620457143,
2.882327469056428
]
] |
[
[
6.65303849,
0,
4.0738111456913203e-16
],
[
-4.693407570075852e-16,
7.664916240900781,
4.425341455000002
],
[
4.693407570075852e-16,
-7.664916240900781,
4.425341454999998
]
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
12,
12,
30,
30,
30,
30,
30,
30
] |
[
1,
1,
1
] |
alex<agm003567591>
|
P6_3/mcm
|
Mg-Tb-Zn
| 0.077316
| null | null | 0.000006
| 2,805.794389
| 64.645058
|
[
[
-2.472404365,
-1.4274433256783559,
-5.461257421144104
],
[
0,
0,
0
],
[
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1.4274433256783552,
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[
-2.472404365,
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-2.0329083519984272
],
[
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1.4274433256783552,
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],
[
-2.4724043649999996,
1.4274433256783552,
-0.7942724689425299
],
[
0,
0,
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],
[
0,
0,
-3.149388357824619
],
[
-2.472404365,
-1.4274433256783559,
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]
] |
[
[
-2.4724043650000005,
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],
[
-2.4724043649999996,
4.282329977035068,
3.0278220917951944e-16
],
[
0,
0,
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]
] |
[
65,
65,
65,
12,
12,
30,
30,
30,
30
] |
[
1,
1,
1
] |
alex<agm003342927>
|
P-3m1
|
Mg-Tb-Zn
| 0.068067
| null | null | 0.000324
| 2,540.486833
| 54.965134
|
[
[
6.681973913704773e-16,
3.201695054288781,
-6.818690778676025e-17
],
[
2.220446049250313e-16,
9.605085162866343,
5.551115123125783e-16
],
[
0,
0,
0
],
[
4.440892098500626e-16,
6.403390108577563,
1.5385769713827106e-16
]
] |
[
[
1.5092935227860191,
4.268926739051708,
2.6141730650000006
],
[
1.5092935227860191,
4.268926739051708,
-2.6141730649999997
],
[
-3.018587045572038,
4.268926739051708,
0
]
] |
[
62,
62,
31,
47
] |
[
1,
1,
1
] |
mp-1187000
|
Fm-3m
|
Ag-Ga-Sm
| 0.013083
| 0
| null | 0.000005
| 2,541.694989
| 59.398724
|
[
[
-1.600861097224973e-16,
2.614404575,
1.600861097224973e-16
],
[
0,
0,
2.614404575
],
[
1.84624393,
0,
1.130498359659865e-16
],
[
1.8462439299999998,
2.614404575,
2.6144045750000005
]
] |
[
[
3.69248786,
0,
2.26099671931973e-16
],
[
-3.201722194449946e-16,
5.22880915,
3.201722194449946e-16
],
[
0,
0,
5.22880915
]
] |
[
62,
62,
31,
47
] |
[
1,
1,
1
] |
alex<agm001205769>
|
P4/mmm
|
Ag-Ga-Sm
| 0.062956
| null | null | 0.00332
| 2,541.694989
| 60.866558
|
[
[
0,
0,
5.7432500884123145
],
[
0,
0,
1.829456581587685
],
[
1.81245765,
1.81245765,
2.2196204596626339e-16
],
[
1.81245765,
1.81245765,
3.786353335
]
] |
[
[
3.6249153,
0,
2.2196204596626339e-16
],
[
-2.2196204596626339e-16,
3.6249153,
2.2196204596626339e-16
],
[
0,
0,
7.57270667
]
] |
[
62,
62,
31,
47
] |
[
1,
1,
1
] |
alex<agm001133136>
|
P4/mmm
|
Ag-Ga-Sm
| 0.043857
| null | null | 0.000002
| 2,541.694989
| 58.439545
|
[
[
0,
0,
0
],
[
1.1355841603574048,
-0.9945779859987689,
3.127814645
],
[
2.659962966520298,
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1.070882836974277
],
[
1.353366621963585,
1.5452400120387917,
3.7276673000268934
],
[
2.8777454281264783,
0.9945779859987692,
1.670735492001171
]
] |
[
[
0.5290070529457365,
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1.457079152998829
],
[
4.0133295884838835,
0,
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],
[
-0.5290070529457365,
3.9783119439950765,
4.798550137001171
]
] |
[
62,
31,
31,
31,
47
] |
[
1,
1,
1
] |
mp-1218984
|
I-4m2
|
Ag-Ga-Sm
| 0
| 0
| null | 0.000002
| 2,170.643256
| 64.828239
|
[
[
2.221576,
1.539888013237013,
8.613842163878132
],
[
2.2215759999999998,
5.097063613436812,
6.966216157675611
],
[
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5.568783746616224,
1.7772047214222373
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[
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2.005673131045477,
3.4330619719736646
],
[
2.221576,
0.5517363511769603,
1.5819091607008031
],
[
2.2215759999999998,
4.103658468871375,
3.625748507792485
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mp-1219151
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Pm
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Ag-Ga-Sm
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alex<agm003412709>
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Ag-Ga-Sm
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mp-1094586
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Cmcm
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Li-Mg
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alex<agm003346224>
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Ibam
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Ag-Ga-Sm
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alex<agm003346223>
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Ibam
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Ag-Ga-Sm
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alex<agm003335087>
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Cmce
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Ag-Ga-Sm
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alex<agm003529952>
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C2/m
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Ag-Ga-Sm
| 0.08804
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alex<agm002275377>
|
P-6m2
|
Ag-Ga-Sm
| 0.009112
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alex<agm002372916>
|
P6_3/mmc
|
Ag-Ga-Sm
| 0.036208
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alex<agm001266465>
|
P-6m2
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Ag-Ga-Sm
| 0.012234
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alex<agm002275378>
|
P-62m
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Ag-Ga-Sm
| 0.068745
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alex<agm003628466>
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Pmmn
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Ag-Ga-Sm
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[
0.7968397943262642,
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[
[
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[
1.5936795886525283,
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[
0,
0,
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[
62,
31,
31,
31,
31,
47
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[
1,
1,
1
] |
alex<agm003739956>
|
Immm
|
Ag-Ga-Sm
| 0.07926
| null | null | -0.000083
| 2,135.511344
| 57.665585
|
[
[
2.9973997439757847,
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[
0,
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] |
[
3,
3,
3,
3,
12,
12
] |
[
1,
1,
1
] |
mp-1094562
|
Amm2
|
Li-Mg
| 0.024757
| 0
| null | -0.000001
| 1,845.049362
| 22.322567
|
[
[
0,
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[
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[
[
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0,
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47,
47,
47,
47,
47,
47,
47
] |
[
1,
1,
1
] |
alex<agm003672044>
|
I4/mmm
|
Ag-Ga-Sm
| 0.046791
| null | null | -0.0003
| 1,705.725688
| 69.248581
|
[
[
0,
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0
],
[
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[
0,
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[
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[
[
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[
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[
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[
62,
62,
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31,
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47
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[
1,
1,
1
] |
alex<agm003434186>
|
P4/mmm
|
Ag-Ga-Sm
| 0.033841
| null | null | 0.000726
| 2,488.465193
| 63.089458
|
[
[
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[
1,
1,
1
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alex<agm003378420>
|
Immm
|
Ag-Ga-Sm
| 0.056371
| null | null | 0.000215
| 2,180.305702
| 66.880203
|
[
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[
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47
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[
1,
1,
1
] |
alex<agm003339139>
|
C2/m
|
Ag-Ga-Sm
| 0.030729
| null | null | 0.000669
| 2,218.551842
| 60.23904
|
[
[
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[
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[
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47
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[
1,
1,
1
] |
alex<agm003367246>
|
P2/m
|
Ag-Ga-Sm
| 0.081245
| null | null | 0
| 2,253.107301
| 47.455635
|
[
[
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[
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[
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47,
47,
47,
47
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[
1,
1,
1
] |
alex<agm003679624>
|
Imm2
|
Ag-Ga-Sm
| 0.06046
| null | null | 0
| 1,742.824191
| 67.014648
|
[
[
0,
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0
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[
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[
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31,
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47
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[
1,
1,
1
] |
alex<agm001949599>
|
R-3m
|
Ag-Ga-Sm
| 0.097282
| null | null | -0.000066
| 2,218.094309
| 62.268921
|
[
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[
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[
1,
1,
1
] |
alex<agm002338053>
|
Cmcm
|
Ag-Ga-Sm
| 0.041372
| null | null | -0.000089
| 2,218.094309
| 66.223663
|
[
[
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[
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47,
47,
47
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[
1,
1,
1
] |
alex<agm003426041>
|
C2/m
|
Ag-Ga-Sm
| 0.070697
| null | null | 0
| 1,930.370685
| 59.584034
|
[
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[
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[
3,
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12
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[
1,
1,
1
] |
mp-1094607
|
C2/c
|
Li-Mg
| 0.012266
| 0
| null | -0.000003
| 1,845.049362
| 22.655329
|
[
[
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[
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[
1,
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1
] |
alex<agm003391434>
|
C2/m
|
Ag-Ga-Sm
| 0.025729
| null | null | -0.000001
| 2,460.056106
| 56.056885
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[
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[
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alex<agm003529951>
|
C2/m
|
Ag-Ga-Sm
| 0.099005
| null | null | 0.000354
| 2,858.162638
| 46.29953
|
[
[
0,
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2.12817729,
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[
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3.9792057311380174e-16,
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47,
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47
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[
1,
1,
1
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alex<agm003663192>
|
P-6m2
|
Ag-Ga-Sm
| 0.054379
| null | null | -0
| 1,766.996971
| 59.748093
|
[
[
0.9114810652365849,
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[
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47,
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47
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[
1,
1,
1
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alex<agm003506554>
|
P-3m1
|
Ag-Ga-Sm
| 0.09378
| null | null | 0.000001
| 1,936.613098
| 49.943935
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[
[
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[
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[
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[
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[
1,
1,
1
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alex<agm003418577>
|
P4/mmm
|
Ag-Ga-Sm
| 0.059522
| null | null | 0.000161
| 2,597.832113
| 57.266304
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[
0,
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[
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[
1,
1,
1
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alex<agm002276618>
|
R-3m
|
Ag-Ga-Sm
| 0.077746
| null | null | 0.000002
| 2,275.302002
| 67.817238
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[
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[
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[
1,
1,
1
] |
alex<agm003359107>
|
Immm
|
Ag-Ga-Sm
| 0.026345
| null | null | 0
| 2,234.868241
| 60.838966
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[
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[
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[
1,
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1
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alex<agm003502490>
|
Immm
|
Ag-Ga-Sm
| 0.09726
| null | null | 0.000004
| 2,720.737519
| 50.837078
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[
[
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[
1,
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1
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alex<agm003720823>
|
Pmmn
|
Ag-Ga-Sm
| 0.078095
| null | null | -0
| 1,934.265449
| 54.181328
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[
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[
1,
1,
1
] |
mp-977207
|
P6_3/mmc
|
Li-Mg
| 0.023194
| 0
| 20.581342
| 0.000046
| 1,845.049362
| 20.912992
|
[
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[
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[
1,
1,
1
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alex<agm002373002>
|
P4/mmm
|
Ag-Ga-Sm
| 0.037645
| null | null | -0
| 2,086.970469
| 57.623859
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[
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[
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[
1,
1,
1
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alex<agm003339140>
|
C2/m
|
Ag-Ga-Sm
| 0.016039
| null | null | 0.000699
| 2,358.310194
| 63.076088
|
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[
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alex<agm003349745>
|
P-62m
|
Ag-Ga-Sm
| 0.085771
| null | null | -0.000103
| 1,932.200724
| 68.408348
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[
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[
1,
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alex<agm003376322>
|
Immm
|
Ag-Ga-Sm
| 0.006881
| null | null | -0.000133
| 2,184.804985
| 61.967583
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0
],
[
0,
0,
3.5881280782765206
],
[
0,
0,
7.241007113883586
],
[
0,
0,
10.887832386116415
],
[
0,
0,
14.540711421723481
]
] |
[
[
3.74316301,
0,
2.292026299441636e-16
],
[
-2.292026299441636e-16,
3.74316301,
2.292026299441636e-16
],
[
0,
0,
18.1288395
]
] |
[
62,
62,
62,
62,
62,
31,
47,
47,
47,
47
] |
[
1,
1,
1
] |
alex<agm003643267>
|
P4/mmm
|
Ag-Ga-Sm
| 0.032302
| null | null | 0.001046
| 2,447.825938
| 62.411343
|
[
[
2.267849854583615,
4.374037435149438,
6.174486248261574
],
[
-9.405454602302605e-11,
0.9880218348712068,
13.943687433261573
],
[
2.267849854583615,
4.374037435149438,
1.5947149367384277
],
[
-9.405454602302605e-11,
0.9880218348712068,
9.363916121738427
],
[
2.26784983219916,
1.2851724139527583,
3.8846005925000004
],
[
2.2290399989013504e-8,
4.076886856067886,
11.6538017775
],
[
2.267849832016508,
3.2038912732100497,
13.898023953296736
],
[
2.2473052154398885e-8,
2.1581679968105947,
6.128822768296735
],
[
2.267849832016508,
3.2038912732100497,
9.409579601703266
],
[
2.2473052154398885e-8,
2.1581679968105947,
1.640378416703265
],
[
2.2678498775570572,
1.2757176020831162,
7.145060698578765
],
[
-2.3067496948828583e-8,
4.0863416679375275,
14.914261883578764
],
[
2.2678498775570572,
1.2757176020831162,
0.624140486421236
],
[
-2.3067496948828583e-8,
4.0863416679375275,
8.393341671421236
],
[
-3.4145804301308203e-10,
3.586939146285326,
3.8846005925000004
],
[
2.267849854831018,
1.775120123735318,
11.6538017775
]
] |
[
[
4.53569971,
0,
2.777315065872539e-16
],
[
-2.2678498555104403,
5.362059270020644,
3.564901532632845e-16
],
[
0,
0,
15.53840237
]
] |
[
62,
62,
62,
62,
62,
62,
31,
31,
31,
31,
47,
47,
47,
47,
47,
47
] |
[
1,
1,
1
] |
alex<agm003330982>
|
Cmcm
|
Ag-Ga-Sm
| 0.045267
| null | null | 0.000131
| 2,315.141666
| 59.604042
|
[
[
0,
0,
0
],
[
2.12348409,
2.3843407995341863,
0.5874958634458464
],
[
2.12348409,
1.72763463729418,
6.1365972308521135
],
[
2.12348409,
3.3610318850419696,
4.056724567927313
],
[
-1.718510954369506e-16,
2.80654137268966,
2.0871617511246625
],
[
2.12348409,
0.750943551786397,
2.667368526370647
],
[
-7.993478240726938e-17,
1.3054340641387063,
4.6369313431732975
]
] |
[
[
4.24696818,
0,
2.60051799385883e-16
],
[
-2.5178587784421995e-16,
4.1119754368283665,
-1.1576433857020398
],
[
0,
0,
7.88173648
]
] |
[
62,
31,
31,
47,
47,
47,
47
] |
[
1,
1,
1
] |
alex<agm003461755>
|
Cmmm
|
Ag-Ga-Sm
| 0.035491
| null | null | -0.000093
| 1,851.053046
| 60.952007
|
[
[
1.8756158515300776,
1.2523185,
1.1747754028446302
],
[
0.8215960280533544,
1.2523185,
3.922292020864379
],
[
1.246471534101846,
3.7569554999999997,
5.950643851122366
],
[
2.300491357578569,
3.7569554999999997,
3.203127233102617
],
[
2.9100414545745745,
1.2523185,
6.113113893370746
],
[
0.21204593105734879,
3.7569554999999997,
1.0123053605962506
]
] |
[
[
3.122087385631924,
0,
-0.6539784860330048
],
[
-3.067295685076029e-16,
5.009274,
3.067295685076029e-16
],
[
0,
0,
7.77939774
]
] |
[
3,
3,
3,
3,
12,
12
] |
[
1,
1,
1
] |
mp-976982
|
Cmcm
|
Li-Mg
| 0.016492
| 0
| 21.025331
| -0.000047
| 1,845.049362
| 24.63233
|
[
[
5.7496172960354395,
3.726598311085926,
5.048262704149984
],
[
2.3779340287058255,
3.9125805351220224,
9.954719847231953
],
[
0.7245780821818724,
1.649132512372556,
7.080214764963774
],
[
4.096261349511487,
1.463150288336459,
2.173757621881804
],
[
5.028135054414044,
4.77073097078285,
8.315292303129047
],
[
1.446060323803268,
0.6049998526756314,
3.8131851659847125
],
[
3.0911039975656234,
3.9591555444326176,
6.7253302461836215
],
[
2.422975211470634,
0.8516997199446021,
9.750763613209404
],
[
3.3830913806516882,
1.4165752790258643,
5.403147222930137
],
[
4.0512201667466785,
4.52403110351388,
2.3777138559043536
]
] |
[
[
4.3635038948097,
0,
0.9636247462410064
],
[
2.1106914834076123,
5.375730823458482,
0.8035897128727517
],
[
0,
0,
10.36126301
]
] |
[
62,
62,
62,
62,
31,
31,
47,
47,
47,
47
] |
[
1,
1,
1
] |
alex<agm003403218>
|
C2/m
|
Ag-Ga-Sm
| 0.069745
| null | null | 0.000307
| 2,331.601315
| 53.708294
|
[
[
1.8586490349999998,
2.65734472,
2.6573447200000007
],
[
1.858649035,
0,
1.1380942957255335e-16
],
[
-1.62715435278956e-16,
2.65734472,
1.62715435278956e-16
],
[
0,
0,
2.65734472
]
] |
[
[
3.71729807,
0,
2.276188591451067e-16
],
[
-3.25430870557912e-16,
5.31468944,
3.25430870557912e-16
],
[
0,
0,
5.31468944
]
] |
[
65,
69,
49,
49
] |
[
1,
1,
1
] |
alex<agm001209296>
|
P4/mmm
|
In-Tb-Tm
| 0.004724
| null | null | -0.000006
| 2,646.902939
| 51.002308
|
[
[
-8.53797188477887,
-5.564310436397841,
-9.899562681278287
],
[
-2.9882330052371273,
-3.9536393223919233,
-3.7368329065377823
],
[
-4.392884117301095,
-0.7649775243913806,
-4.317649716648587
],
[
-5.472619162777814,
-6.446984732758746,
-11.416947191487347
],
[
-6.877270274841781,
-3.2583229347582034,
-11.99776400159815
],
[
-1.3275313953000414,
-1.6476518207522852,
-5.835034226857645
],
[
-4.189462109140603,
-6.42092784100404,
-6.436229531600489
],
[
-2.54314892900028,
-5.379028274647511,
-9.159763263108946
],
[
-7.291088183033045,
-5.168389935395378,
-6.279378414594277
],
[
-5.68298103879045,
-4.154420063152492,
-9.063847362202905
],
[
-4.182522241288458,
-3.0575421939976333,
-6.670749545933025
],
[
-2.5744150970458635,
-2.0435723217547483,
-9.455218493541654
],
[
-7.322354351078629,
-1.8329339825026154,
-6.574833645026986
],
[
-5.676041170938303,
-0.7910344161460868,
-9.298367376535444
],
[
0,
0,
0
]
] |
[
[
-2.296677325230553,
-7.211962257150127,
-3.662995279067966
],
[
-7.568825954848355,
0,
-3.662995279067966
],
[
0,
0,
-8.40860635
]
] |
[
65,
65,
65,
65,
65,
65,
69,
69,
69,
69,
69,
69,
69,
69,
49
] |
[
1,
1,
1
] |
alex<agm003698874>
|
R-3
|
In-Tb-Tm
| 0.097603
| null | null | -0.000006
| 3,047.806631
| 40.585777
|
[
[
0,
0,
0
],
[
0.6962187185259907,
4.000914855148709,
5.138824060625641
],
[
3.018894192806413,
4.758107515950096,
2.7803036349666854
],
[
1.8327911419693135,
3.2437221943473227,
8.247785818614052
],
[
2.4676782130335533,
6.892186457618845,
5.321198927332879
],
[
2.384007121742173,
1.1096432526785738,
5.706890526247858
],
[
3.6209619838771006,
6.070294282530174,
8.353127589876436
],
[
1.2307233508986266,
1.931535427767244,
2.6749618637043
]
] |
[
[
3.4592478977237455,
0,
0.7504413323294544
],
[
1.3924374370519814,
8.001829710297418,
1.9295217012512829
],
[
0,
0,
8.34812642
]
] |
[
65,
69,
69,
69,
69,
69,
49,
49
] |
[
1,
1,
1
] |
alex<agm003467100>
|
Immm
|
In-Tb-Tm
| 0.091774
| null | null | 0.000006
| 2,895.172751
| 43.562767
|
[
[
0,
0,
7.143488040353707
],
[
0,
0,
2.136153299646292
],
[
1.78408809,
1.78408809,
4.63982067
],
[
1.78408809,
1.78408809,
2.1848777688154151e-16
]
] |
[
[
3.56817618,
0,
2.1848777688154151e-16
],
[
-2.1848777688154151e-16,
3.56817618,
2.1848777688154151e-16
],
[
0,
0,
9.27964134
]
] |
[
65,
65,
69,
49
] |
[
1,
1,
1
] |
alex<agm001154590>
|
P4/mmm
|
In-Tb-Tm
| 0.048048
| null | null | 0.000829
| 2,890.061188
| 45.02422
|
[
[
4.136633880000001,
-1.446281888214548,
1.4512706986367296
],
[
4.136633880000001,
-6.0839318743412285,
5.1825821803517504
],
[
4.13663388,
-0.5336963486801248,
7.333249141340495
],
[
1.37887796,
1.4462818882145485,
7.860130741363268
],
[
1.3788779599999996,
6.0839318743412285,
4.128819259648249
],
[
1.3788779599999998,
0.5336963486801246,
1.9781522986595041
],
[
1.3788779600000005,
-3.0513603925441495,
2.7395839573822363
],
[
1.3788779600000003,
-4.165680692709608,
5.92846435735377
],
[
1.37887796,
-0.846869106621248,
5.299053845263991
],
[
4.13663388,
3.051360392544148,
6.571817482617765
],
[
4.13663388,
4.165680692709607,
3.3829370826462295
],
[
4.13663388,
0.8468691066212476,
4.012347594736008
],
[
4.136633880000001,
-2.687970063958335,
4.65570072
],
[
1.37887796,
2.6879700639583346,
4.6557007200000005
]
] |
[
[
5.51551184,
0,
3.377276960257664e-16
],
[
-4.937720902545721e-16,
8.063910191875003,
4.655700720000001
],
[
4.937720902545721e-16,
-8.063910191875003,
4.655700719999998
]
] |
[
65,
65,
65,
65,
65,
65,
69,
69,
69,
69,
69,
69,
49,
49
] |
[
1,
1,
1
] |
alex<agm003542064>
|
P6_3/m
|
In-Tb-Tm
| 0.059636
| null | null | -0.000002
| 2,985.014401
| 57.219109
|
[
[
2.41181301,
0,
4.827734355
],
[
-1.4777833009518616e-16,
2.41340328,
1.4777833009518616e-16
],
[
-1.4777833009518616e-16,
2.41340328,
4.827734355
],
[
2.41181301,
2.41340328,
7.252471079845595
],
[
2.41181301,
2.41340328,
2.4029976301544047
],
[
2.41181301,
0,
1.4768095414192216e-16
],
[
0,
0,
7.256947355139551
],
[
0,
0,
2.3985213548604483
]
] |
[
[
4.82362602,
0,
2.953619082838443e-16
],
[
-2.9555666019037233e-16,
4.82680656,
2.9555666019037233e-16
],
[
0,
0,
9.65546871
]
] |
[
65,
65,
65,
69,
69,
69,
49,
49
] |
[
1,
1,
1
] |
alex<agm003329849>
|
Pmmm
|
In-Tb-Tm
| 0.006266
| null | null | 0.005309
| 2,891.793156
| 44.508316
|
[
[
1.3588876877950276,
3.77754675,
6.905677878352697
],
[
0.3318300393365688,
3.77754675,
1.6863140218289312
],
[
2.7214179003821397,
1.25918225,
5.771369770139683
],
[
1.6943602519236811,
1.25918225,
0.5520059136159171
],
[
2.3808067199709395,
3.77754675,
4.040431212957011
],
[
0.6724412197477688,
1.25918225,
3.4172525790116035
]
] |
[
[
3.053247939718709,
0,
-0.6008129980313854
],
[
-3.084107024011325e-16,
5.036729,
3.084107024011325e-16
],
[
0,
0,
8.05849679
]
] |
[
3,
3,
3,
3,
12,
12
] |
[
1,
1,
1
] |
mp-977218
|
Cmcm
|
Li-Mg
| 0.033543
| 0
| 20.530371
| 0.000017
| 1,845.049362
| 21.218294
|
[
[
2.453400775,
2.453400775,
3.0045494061293854e-16
],
[
2.453400775,
2.453400775,
5.007264995
],
[
2.453400775,
0,
2.5535907815175145
],
[
2.453400775,
0,
7.460939208482485
],
[
-1.5022747030646927e-16,
2.453400775,
2.5535907815175145
],
[
-1.5022747030646927e-16,
2.453400775,
7.460939208482485
],
[
0,
0,
0
],
[
0,
0,
5.007264995
]
] |
[
[
4.90680155,
0,
3.0045494061293854e-16
],
[
-3.0045494061293854e-16,
4.90680155,
3.0045494061293854e-16
],
[
0,
0,
10.01452999
]
] |
[
65,
65,
65,
65,
65,
65,
69,
49
] |
[
1,
1,
1
] |
alex<agm003773724>
|
P4/mmm
|
In-Tb-Tm
| 0.015976
| null | null | 0.000016
| 2,997.923414
| 55.831772
|
[
[
1.77548406,
1.77548406,
4.562039585
],
[
0,
0,
7.044503717120594
],
[
0,
0,
2.0795754528794053
],
[
1.77548406,
1.77548406,
2.174340871016147e-16
]
] |
[
[
3.55096812,
0,
2.174340871016147e-16
],
[
-2.174340871016147e-16,
3.55096812,
2.174340871016147e-16
],
[
0,
0,
9.12407917
]
] |
[
65,
69,
69,
49
] |
[
1,
1,
1
] |
alex<agm001154589>
|
P4/mmm
|
In-Tb-Tm
| 0.029642
| null | null | 0.000001
| 2,893.49678
| 35.970192
|
[
[
2.39702663,
0,
1.4677554949502334e-16
],
[
-1.4736939726066167e-16,
2.4067249,
1.4736939726066167e-16
],
[
0,
0,
2.4067249
],
[
2.39702663,
2.4067249,
2.4067249000000004
]
] |
[
[
4.79405326,
0,
2.935510989900467e-16
],
[
-2.9473879452132335e-16,
4.8134498,
2.9473879452132335e-16
],
[
0,
0,
4.8134498
]
] |
[
65,
69,
69,
49
] |
[
1,
1,
1
] |
alex<agm001209951>
|
P4/mmm
|
In-Tb-Tm
| 0.006255
| null | null | 0.00525
| 2,893.49678
| 46.070946
|
[
[
2.55879439,
-1.943565751818243,
3.3663546299999996
],
[
0,
0,
0
],
[
-1.770213979402448e-16,
2.8909788203993836,
1.725387059462728
],
[
-2.9844406540049534e-18,
0.04873961465596172,
3.36635463
],
[
-1.770213979402448e-16,
2.8909788203993836,
5.007322200537273
],
[
2.55879439,
0.9799279129548694,
5.035424327007235
],
[
2.558794389999999,
3.8708414878519646,
3.3663545963364547
],
[
2.55879439,
0.9799279129548689,
1.6972848656656727
]
] |
[
[
5.11758878,
0,
3.133619359389704e-16
],
[
-3.5702723653449456e-16,
5.830697255454729,
3.3663546300000013
],
[
3.5702723653449456e-16,
-5.830697255454729,
3.3663546299999987
]
] |
[
65,
69,
49,
49,
49,
49,
49,
49
] |
[
1,
1,
1
] |
alex<agm003772508>
|
P-6m2
|
In-Tb-Tm
| 0.077588
| null | null | -0.000059
| 2,354.698094
| 33.912498
|
[
[
0,
0,
0
],
[
1.75629669,
1.75629669,
2.464858467081808
],
[
1.75629669,
1.75629669,
6.6432698611768215
],
[
1.75629669,
1.75629669,
10.827903185
],
[
1.75629669,
1.75629669,
15.01253650882318
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[
1.75629669,
1.75629669,
19.190947902918193
],
[
0,
0,
4.573039089949741
],
[
0,
0,
8.742112500338012
],
[
0,
0,
12.913693869661989
],
[
0,
0,
17.08276728005026
]
] |
[
[
3.51259338,
0,
2.1508431197615913e-16
],
[
-2.1508431197615913e-16,
3.51259338,
2.1508431197615913e-16
],
[
0,
0,
21.65580637
]
] |
[
65,
69,
69,
69,
69,
69,
49,
49,
49,
49
] |
[
1,
1,
1
] |
alex<agm003650374>
|
P4/mmm
|
In-Tb-Tm
| 0.038785
| null | null | 0.000174
| 2,754.651642
| 42.199295
|
[
[
2.0789940472891295e-9,
3.8593493734435897,
2.9799339890074465
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[
2.658787271157385,
2.148516737032716,
8.452489304007447
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[
2.65878724663696,
5.986432747733876,
8.759885691230867
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[
2.6599418644024792e-8,
0.021433362742429747,
3.2873303762308663
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[
2.6587872967221315,
0.2492318196935267,
0.6146382294847448
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[
-2.3485752481675208e-8,
5.75863429078278,
6.087193544484745
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[
-2.543580477436981e-8,
2.138646113406509,
6.061379719966103
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[
2.658787298672184,
3.869219997069797,
0.5888244049661028
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[
2.8689041373753797e-8,
3.9005130491221127,
9.142126496159927
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[
2.658787244547338,
2.107353061354193,
3.669571181159927
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[
2.7569789621523253e-8,
1.8227855565812725,
0.533756488755596
],
[
2.6587872456665895,
4.185080553895033,
6.0063118037555965
]
] |
[
[
5.31757454,
0,
3.2560753198192293e-16
],
[
-2.6587872667636208,
6.007866110476306,
4.022904384604793e-16
],
[
0,
0,
10.94511063
]
] |
[
65,
65,
69,
69,
69,
69,
69,
69,
69,
69,
49,
49
] |
[
1,
1,
1
] |
alex<agm003737612>
|
Cmc2_1
|
In-Tb-Tm
| 0.052485
| null | null | 0.000593
| 2,966.980058
| 36.121811
|
[
[
0,
0,
0
],
[
0,
0,
3.929169004111747
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[
0,
0,
7.743593679758065
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[
0,
0,
11.569764160241935
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[
0,
0,
15.384188835888251
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[
1.8274158299999999,
1.82741583,
2.003152891395197
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[
1.8274158299999999,
1.82741583,
5.83696856458003
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[
1.8274158299999999,
1.82741583,
9.65667892
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[
1.8274158299999999,
1.82741583,
13.476389275419969
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[
1.8274158299999999,
1.82741583,
17.310204948604802
]
] |
[
[
3.65483166,
0,
2.237938946920704e-16
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[
-2.237938946920704e-16,
3.65483166,
2.237938946920704e-16
],
[
0,
0,
19.31335784
]
] |
[
65,
69,
69,
69,
69,
49,
49,
49,
49,
49
] |
[
1,
1,
1
] |
alex<agm003650376>
|
P4/mmm
|
In-Tb-Tm
| 0.000438
| null | null | 0.000002
| 2,651.731664
| 40.881893
|
[
[
-4.225226868788014,
-2.615376158901904,
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[
-3.1148762567953883,
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[
0,
0,
0
],
[
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[
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[
-5.2606403127426855,
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[
-2.0794628128407164,
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]
] |
[
[
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[
-5.07622995855707,
0,
-1.6686009128869708
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[
0,
0,
-8.5557725
]
] |
[
65,
65,
69,
69,
69,
49,
49
] |
[
1,
1,
1
] |
alex<agm003303859>
|
R-3m
|
In-Tb-Tm
| 0.02969
| null | null | 0.000142
| 2,860.407705
| 47.336174
|
[
[
2.6959984788876397,
3.3251548785276572,
5.583464753655653
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[
2.6959984788876397,
3.3251548785276572,
2.015732106344349
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[
-8.628466595630437e-10,
2.5792885764923756,
9.61492896634435
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[
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2.5792885764923756,
13.182661613655652
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[
2.695998451398013,
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13.848244869835613
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[
2.695998451398013,
4.908401337374093,
8.949345710164389
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[
-1.5379311418741375e-9,
4.597304064638882,
6.780975527754332
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[
-1.5379311418741375e-9,
4.597304064638882,
0.8182213322456693
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[
2.695998479891799,
0.3234421059776626,
3.79959843
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[
-1.8670063153954887e-9,
5.58100134904237,
11.39879529
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[
2.695998479562724,
1.3071393903811506,
8.41741819224567
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[
2.695998479562724,
1.3071393903811506,
14.380172387754332
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[
2.6626779881906422e-8,
0.9960421176459402,
1.3501488501643886
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[
2.6626779881906422e-8,
0.9960421176459402,
6.249048009835612
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[
2.695998479015139,
2.9440228173283756,
11.39879529
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[
-9.903462497757247e-10,
2.960420637691657,
3.7995984300000005
]
] |
[
[
5.39199696,
0,
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[
-2.695998481975207,
5.904443455020033,
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[
0,
0,
15.19839372
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] |
[
65,
65,
65,
65,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
49,
49
] |
[
1,
1,
1
] |
alex<agm003467101>
|
Cmcm
|
In-Tb-Tm
| 0.097409
| null | null | 0.000737
| 3,001.122783
| 43.339413
|
[
[
-2.243042682961417e-12,
0.011502837114021454,
0.007417110751442881
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[
1.5501009995282495,
2.4192448947335174,
6.179730889287699
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[
-7.101374905371237e-10,
3.6417481232435818,
3.8156004564475
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[
1.550022461195264,
1.8157489812599092,
1.9111019137261185
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[
-1.2215873143329845e-10,
0.6264580163489468,
4.298814653121839
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[
-8.177483443048811e-10,
4.193601090924032,
0.757497068309769
]
] |
[
[
3.100202,
0,
1.8983262280051113e-16
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[
-1.5501010010620466,
5.44641908807834,
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],
[
0,
0,
7.29031336
]
] |
[
3,
3,
3,
3,
12,
12
] |
[
1,
1,
1
] |
mp-982380
|
Cm
|
Li-Mg
| 0.007871
| 0
| null | -0.000048
| 1,845.049362
| 22.086369
|
[
[
1.78612654,
1.78612654,
2.438936884797977
],
[
1.78612654,
1.78612654,
6.656294343688104
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[
1.78612654,
1.78612654,
10.87685743
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[
1.78612654,
1.78612654,
15.097420516311896
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[
1.78612654,
1.78612654,
19.314777975202023
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[
0,
0,
0
],
[
0,
0,
4.560251041982323
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[
0,
0,
8.771482437230725
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[
0,
0,
12.982232422769274
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[
0,
0,
17.193463818017676
]
] |
[
[
3.57225308,
0,
2.1873741500831368e-16
],
[
-2.1873741500831368e-16,
3.57225308,
2.1873741500831368e-16
],
[
0,
0,
21.75371486
]
] |
[
65,
65,
65,
65,
65,
69,
49,
49,
49,
49
] |
[
1,
1,
1
] |
alex<agm003650373>
|
P4/mmm
|
In-Tb-Tm
| 0.02697
| null | null | 0.000089
| 2,744.934287
| 57.337418
|
[
[
-1.6526934364520566e-16,
2.6990532088153523,
4.67489729
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[
3.3788014800000004,
-2.6990532088153523,
4.67489729
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[
1.6526934364520569e-16,
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4.674897289999999
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[
3.3788014799999995,
2.699053208815352,
4.6748972900000005
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[
1.6894007399999997,
2.706235362413477,
7.787348865020094
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[
1.68940074,
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3.1248914299598107
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[
1.6894007399999997,
5.390924264032578,
3.1124515750200956
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[
5.068202219999999,
5.390924264032576,
6.237343004979906
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[
5.06820222,
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6.224903150040188
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[
5.068202220000001,
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6.237343004979904
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[
0,
0,
0
],
[
3.37880148,
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2.0689192087181697e-16
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[
1.6894007399999997,
5.4169516119926335,
6.222316108628876
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[
1.68940074,
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6.254956942742249
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[
1.6894007400000002,
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6.222316108628874
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[
5.068202219999999,
2.6802080144534215,
7.802375761371125
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[
5.06820222,
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3.094837637257751
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[
5.068202220000001,
-2.680208014453423,
7.802375761371123
]
] |
[
[
6.75760296,
0,
4.1378384174363394e-16
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[
-4.95808030935617e-16,
8.097159626446055,
4.674897290000001
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[
4.95808030935617e-16,
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4.674897289999998
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] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
69,
69,
49,
49,
49,
49,
49,
49
] |
[
1,
1,
1
] |
alex<agm003566773>
|
P6_3/mcm
|
In-Tb-Tm
| 0.005972
| null | null | 0.004789
| 2,810.324873
| 46.962582
|
[
[
2.4871694614193967,
-3.2225540320645347,
-1.0386718277638194
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[
-1.5860573105949323,
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[
-0.5878161294838136,
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[
0.715223676268188,
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2.2859405917150317
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[
1.7055250016949461,
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[
2.7037661828060657,
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[
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[
0.40248519594294624,
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[
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[
1.4173105884309247,
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[
-2.5614036713735278,
0,
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] |
[
[
5.122807342747055,
0,
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[
1.117708872211133,
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3.5723315177956674
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[
-5.122807342747055,
0,
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]
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
69,
69,
49
] |
[
1,
1,
1
] |
alex<agm003517225>
|
C2/m
|
In-Tb-Tm
| 0.096345
| null | null | -0.000037
| 3,026.744046
| 53.684406
|
[
[
3.281688651012501,
-0.14010916494046438,
5.9224054639339325
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[
0.8734741110092713,
0.9290406269213206,
3.519444498121604
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[
2.191194905177319,
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1.5285347753216076
]
] |
[
[
0.21025254675435606,
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0.847159834350915
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[
3.4134177969123694,
0,
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[
-0.21025254675435606,
3.4069362956858176,
6.453174975649085
]
] |
[
65,
69,
49
] |
[
1,
1,
1
] |
alex<agm001842420>
|
I4mm
|
In-Tb-Tm
| 0.038435
| null | null | 0.000658
| 2,814.691208
| 32.824173
|
[
[
0,
0,
0
],
[
1.9275734565162503,
3.017453950938638,
11.286639645846991
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[
3.283255726135724,
3.120235327331188,
2.691285275157765
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[
2.8177469266142112,
1.2597408996285129,
5.642723993226191
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[
0.5548546093909194,
1.9424567006864408,
8.236048502302017
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[
4.655974573261055,
4.195232577583385,
5.74187641870274
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[
2.393082256037763,
4.877948378641313,
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[
3.8004695079416764,
5.653485927699942,
11.165985747594377
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[
1.4103596747102982,
0.48420335056988384,
2.81193917341038
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] |
[
[
3.6177360586714915,
0,
0.570599018195378
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[
1.593093123980483,
6.137689278269826,
1.6533647128093782
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[
0,
0,
11.75396119
]
] |
[
65,
69,
69,
69,
69,
69,
69,
49,
49
] |
[
1,
1,
1
] |
alex<agm003502173>
|
C2/m
|
In-Tb-Tm
| 0.033246
| null | null | 0.000871
| 2,919.85051
| 38.784763
|
[
[
0,
0,
0
],
[
3.338649394999999,
7.9925583415366965,
4.614505710000002
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[
6.67729879,
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[
3.338649395,
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[
6.67729879,
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[
3.338649394999999,
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[
1.6693246975,
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[
1.6693246974999998,
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3.0723338409529752
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[
1.6693246974999998,
5.3318391863648,
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[
5.007974092499999,
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[
5.0079740925,
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[
5.0079740925000005,
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[
1.6693246975000002,
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[
1.6693246974999998,
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6.134242959766376
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[
1.6693246974999996,
2.68014810539317,
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[
5.007974092499999,
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[
5.0079740925,
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3.0947684602336256
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[
5.0079740925,
5.312410236143526,
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] |
[
[
6.67729879,
0,
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[
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7.9925583415366965,
4.614505710000002
],
[
4.894030494980697e-16,
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4.614505709999999
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] |
[
65,
65,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
49,
49,
49,
49,
49,
49
] |
[
1,
1,
1
] |
alex<agm003564579>
|
P6_3/mcm
|
In-Tb-Tm
| 0.001272
| null | null | 0.002978
| 2,818.927868
| 51.98267
|
[
[
3.860779545,
-2.669688827714207,
4.62403669
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alex<agm003545891>
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P6_3/m
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In-Tb-Tm
| 0.07568
| null | null | 0.001399
| 2,724.919661
| 44.554031
|
Alex-MP-20
This is a version of the Alex-MP-20 dataset with custom training/validation/testing splits created for the Open Materials Generation (OMatG) crystal structure prediction model.
The original dataset was created as a training dataset for the MatterGen materials design model. The original citation information is provided below.
Alex-MP-20 was published under the MIT license by:
Claudio Zeni, Robert Pinsler, Daniel Zügner, Andrew Fowler, Matthew Horton, Xiang Fu, Zilong Wang, Aliaksandra Shysheya, Jonathan Crabbé, Shoko Ueda, Roberto Sordillo, Lixin Sun, Jake Smith, Bichlien Nguyen, Hannes Schulz, Sarah Lewis, Chin-Wei Huang, Ziheng Lu, Yichi Zhou, Han Yang, Hongxia Hao, Jielan Li, Chunlei Yang, Wenjie Li, Ryota Tomioka, A generative model for inorganic materials design, Nature (2025), 10.1038/s41586-025-08628-5
This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 datasets. For details on MP-20, see here.
The Alexandria dataset was published under Creative Commons Attribution 4.0 International by:
Jonathan Schmidt, Noah Hoffmann, Hai-Chen Wang, Pedro Borlido, Pedro J. M.A. Carriço, Tiago F. T. Cerqueira, Silvana Botti, Miguel A. L. Marques, Large-scale machine-learning-assisted exploration of the whole materials space, Materials Cloud Archive 2022.126 (2022), https://doi.org/10.24435/materialscloud:m7-50
Additional information pertaining to the creation of Alex-MP-20 can be found here
Open Materials Generation (OMatG)
About
OMatG is a generative model for crystal structure prediction and de novo generation of inorganic crystals.
This repository hosts our model checkpoints and benchmark datasets.
Citation
Please cite our paper on OpenReview if using our models or datasets.
Links
OMatG on GitHub: See this repository for installation, training and usage instructions.
KIM Initiative: Knowledgebase of Interatomic Models. Tools and resources for researchers in materials science and chemistry.
Fermat-ML on GitHub: Foundational Representation of Materials. Machine learning foundation model for materials and chemistry discovery.
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