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 |
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21,
50,
15,
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34,
34,
34
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1,
1
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[
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[
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[
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6
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1,
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[
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52
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17
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[
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[
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49
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45
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78
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26,
26,
26,
32,
32
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1,
1,
1
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[
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7
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1,
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[
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1,
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1,
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1,
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69,
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49
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1,
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5.703999... | [
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44,
44,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm004776425> | Cmcm | Ce-N-Pr-Ru | 0.095019 | null | null | 0.000532 | 3,704.55082 | 146.990753 |
[
[
1.3447538775858014,
1.3360913206567133,
3.944492123932586
],
[
2.126172958517668,
3.4809325620627383,
0.8426481745966291
],
[
4.726111040508672,
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0.4558671233778482
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[
-0.08937377318398193,
4.174218334816704,
3.6303065218393717
],
... | [
[
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0,
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[
-0.8628508568012293,
5.531582351089354,
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[
0,
0,
5.84363059
]
] | [
3,
63,
33,
33,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002159490> | P1 | As-Eu-Li-O | 0.050649 | null | null | 0.035996 | 2,746.590088 | 44.996349 |
[
[
-3.7135302650000006,
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[
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0,
0
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[
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2.1440076981415728,
-3.018896272078762
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[
-3.7135302650000006,
-2.144007698141573,
-1.4118908177432719
],
[
-3.713530265,
2.1440076981415728,
-7... | [
[
-3.713530265000001,
-6.432023094424718,
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],
[
-3.7135302649999993,
6.432023094424718,
4.547762952569073e-16
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[
0,
0,
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] | [
55,
55,
55,
3,
3,
65,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004679447> | P-3m1 | Cl-Cs-Li-Tb | 0.068049 | null | null | 0.002128 | 3,842.223117 | 17.258932 |
[
[
6.661338147750939e-16,
13.6402122129472,
3.64997416180124e-16
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[
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4.546737404315731,
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[
0,
0,
0
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[
9.200090838588341e-16,
9.093474808631465,
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],
[
1.0639778756051352,
... | [
[
2.1433525672441176,
6.062316539087644,
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],
[
2.1433525672441176,
6.062316539087644,
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[
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6.062316539087644,
0
]
] | [
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37,
29,
15,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004481914> | Fm-3m | Br-Cu-P-Rb | 0.075875 | null | null | 0.000015 | 6,157.942642 | 16.391508 |
[
[
0,
0,
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[
0,
0,
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[
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1.5925454,
1.9503056266068415e-16
],
[
1.5925454,
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3.72440671
]
] | [
[
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0,
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[
-1.9503056266068415e-16,
3.1850908,
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],
[
0,
0,
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]
] | [
72,
72,
25,
48
] | [
1,
1,
1
] | alex<agm001125948> | P4/mmm | Cd-Hf-Mn | 0.021582 | null | null | -0.000022 | 2,237.47052 | 116.172363 |
[
[
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[
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0,
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[
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0,
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],
[
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],
[
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0,
0
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] | [
[
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0,
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[
-3.037769236435397e-16,
4.96105365,
3.037769236435397e-16
],
[
0,
0,
4.96105365
]
] | [
65,
65,
21,
49,
6
] | [
1,
1,
1
] | alex<agm005012984> | P4/mmm | C-In-Sc-Tb | 0.01334 | null | null | 0.000011 | 2,906.816745 | 78.544289 |
[
[
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[
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[
0,
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[
2.220446049250313e-16,
8.91969845326843,
9.356553787309706e-16
]
] | [
[
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[
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[
-2.803190783309007,
3.9643104236748576,
0
]
] | [
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71,
28,
79
] | [
1,
1,
1
] | alex<agm001356675> | F-43m | Au-Lu-Ni-Tm | 0.064646 | null | null | 0.00005 | 2,253.482159 | 95.385269 |
[
[
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[
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[
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[
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4.813632665097928,
2.2362243881987993
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[
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6.311487565439683,... | [
[
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0,
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[
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[
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0,
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] | [
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81,
1,
1,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004913050> | P-1 | Cl-H-Nb-Tl | 0.008545 | null | null | 0.000007 | 4,426.653533 | 5.273158 |
[
[
1.713532555,
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[
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[
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[
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4.722761942288843,
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[
1.7... | [
[
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0,
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[
-6.820486381409015e-16,
11.13869956,
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[
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0,
11.13869956
]
] | [
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21,
21,
21,
21,
21,
21,
21,
21,
21,
49,
49,
49,
49,
77,
77,
77,
77,
79,
79
] | [
1,
1,
1
] | alex<agm005142169> | P4/mbm | Au-In-Ir-Sc | 0.080085 | null | null | 0.000268 | 4,987.464323 | 95.484795 |
[
[
3.225156131045768,
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[
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[
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[
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3.091343037669572,
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],
... | [
[
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0,
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[
-5.417054994218213e-16,
8.84672217,
5.417054994218213e-16
],
[
0,
0,
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] | [
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13,
81,
81,
81,
81,
51,
51,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004762047> | Pmn2_1 | Al-Sb-Se-Tl | 0.095644 | null | null | 0.000009 | 4,234.330246 | 23.235489 |
[
[
-3.440924601602033,
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[
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[
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0,
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[
-3.301337835893833,
-3.395933393237606,
-2.2925103490590195
],
[
... | [
[
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0,
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[
-0.2791735314163998,
6.791866786475213,
-3.3765963993096415
],
[
0.2791735314163998,
-6.791866786475213,
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]
] | [
22,
49,
49,
49,
80,
80,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004661509> | C2/m | Cl-Hg-In-Ti | 0.052361 | null | null | 0.002447 | 2,313.840426 | 10.510835 |
[
[
1.96032155,
0,
1.200350755753539e-16
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[
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2.04647902,
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[
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0,
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[
1.9603215499999997,
2.04647902,
2.0464790200000005
],
[
0,
0,
0
]
] | [
[
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0,
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[
-2.5062139813652123e-16,
4.09295804,
2.5062139813652123e-16
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[
0,
0,
4.09295804
]
] | [
24,
42,
42,
78,
7
] | [
1,
1,
1
] | alex<agm001627534> | P4/mmm | Cr-Mo-N-Pt | 0.074475 | null | null | 0.000086 | 6,650.411818 | 259.422638 |
[
[
1.0180451444842502e-15,
16.449997524470845,
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[
7.038226594183125e-16,
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[
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8.881784197001252e-16
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[
0,
0,
0
],
[
2.696813185141346,
... | [
[
2.5848677333456123,
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[
2.5848677333456123,
7.311110010875931,
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],
[
-5.169735466691224,
7.311110010875931,
0
]
] | [
37,
37,
81,
51,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | mp-1114167 | Fm-3m | I-Rb-Sb-Tl | 0.049722 | 0.9303 | null | 0.000004 | 5,103.622243 | 10.298712 |
[
[
2.9278699049999997,
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[
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[
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[
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[... | [
[
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0,
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[
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[
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0,
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] | [
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37,
30,
30,
50,
50,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm005033086> | P2_1/m | Rb-S-Sn-Zn | 0.095467 | null | null | 0.000308 | 2,523.949797 | 21.266176 |
[
[
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[
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[
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[
0.07035289705334194,
-2.131741852301561,
0.31654841752688234... | [
[
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0,
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[
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2.11048514202426
],
[
-4.022675590567591,
0,
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] | [
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67,
67,
67,
67,
67,
49,
52,
52,
52,
15,
15
] | [
1,
1,
1
] | alex<agm004614726> | C2/m | Ho-In-P-Te | 0.094207 | null | null | -0.000037 | 3,543.234277 | 55.328033 |
[
[
3.470082875935882,
5.777616074995293,
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[
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2.2963776950047063,
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[
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],
[
0.3448571009358821,
6.3333745800047065,
3.3887292826304267
],
... | [
[
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0,
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],
[
-4.943895313383086e-16,
8.07399377,
4.943895313383086e-16
],
[
0,
0,
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] | [
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81,
81,
81,
31,
31,
83,
83,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004762297> | Pmn2_1 | Bi-Ga-S-Tl | 0.095019 | null | null | 0.000008 | 5,113.945791 | 28.645578 |
[
[
-1.750111398888275e-16,
2.858148815,
1.750111398888275e-16
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[
0,
0,
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[
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2.858148815,
2.8581488150000003
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[
1.87917768,
0,
1.1506644654205745e-16
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[
0,
0,
0
]
] | [
[
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0,
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],
[
-3.50022279777655e-16,
5.71629763,
3.50022279777655e-16
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[
0,
0,
5.71629763
]
] | [
38,
38,
50,
77,
7
] | [
1,
1,
1
] | alex<agm001619138> | P4/mmm | Ir-N-Sn-Sr | 0.091129 | null | null | 0.00002 | 4,941.951266 | 61.570213 |
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