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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[
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59,
59,
59,
59,
59,
51,
51,
77
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1,
1,
1
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[
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77,
77
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1,
1,
1
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[
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59,
59,
51,
51,
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77,
77,
77
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1,
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[
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[
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51
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1,
1
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[
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[
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28,
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1,
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[
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[
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69,
28,
51,
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1,
1,
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] | alex<agm003530480> | C2/m | Ni-Sb-Tm | 0.09731 | null | null | -0.000003 | 3,087.38973 | 52.592987 |
[
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28,
28,
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51,
51
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[
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[
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69,
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28,
51,
51
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1,
1,
1
] | alex<agm002168538> | P-62m | Ni-Sb-Tm | 0.012605 | null | null | 0.008273 | 3,084.151737 | 58.067539 |
[
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28,
28,
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51
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[
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[
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28,
28,
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[
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28,
28,
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1,
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] | alex<agm002167339> | P6_3/mmc | Ni-Sb-Tm | 0.075457 | null | null | 0.000438 | 2,729.262631 | 108.242798 |
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1,
1,
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[
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7.56944609368... | [
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28,
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51
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1,
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] | alex<agm001181959> | F-43m | Ni-Sb-Tm | 0.092086 | null | null | 0.00075 | 2,454.651696 | 126.609299 |
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[
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1,
1,
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] | mp-1206963 | P-3m1 | Ga-Mg-S | 0.005317 | 1.1602 | null | 0.000004 | 1,290.476231 | 22.262955 |
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[
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] | alex<agm002161194> | I-42m | Ga-Mg-S | 0.028538 | null | null | 0 | 1,388.166542 | 39.862713 |
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[
1.38... | [
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0.576301185323161... | [
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78
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[
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1,
1
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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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30,
45,
45
] | [
1,
1,
1
] | mp-865517 | Fm-3m | Rh-Y-Zn | 0.023487 | 0 | 125.7391 | 0.000014 | 5,558.946435 | 134.421204 |
[
[
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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[
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] | [
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30,
45,
45
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1,
1,
1
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[
[
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[
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[
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[
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[
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[
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] | [
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30,
45,
45
] | [
1,
1,
1
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[
[
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[
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[
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[
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[
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29,
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[
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[
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[
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[
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[
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[
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] | [
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39,
30,
45
] | [
1,
1,
1
] | alex<agm003192964> | P4/mmm | Rh-Y-Zn | 0.011726 | null | null | 0 | 4,073.171924 | 82.577263 |
[
[
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[... | [
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[
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39,
39,
39,
30,
30,
45,
45,
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45
] | [
1,
1,
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] | alex<agm003400518> | C2/c | Rh-Y-Zn | 0.030286 | null | null | -0.000068 | 4,973.091031 | 99.364197 |
[
[
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[
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[
2.07114978... | [
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] | [
39,
39,
30,
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30,
45,
45
] | [
1,
1,
1
] | alex<agm003309893> | C2/m | Rh-Y-Zn | 0.017076 | null | null | -0.000001 | 4,279.780985 | 97.738937 |
[
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[
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[
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... | [
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[
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[
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] | [
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39,
39,
39,
39,
30,
30,
30,
30,
45
] | [
1,
1,
1
] | alex<agm003640088> | P4/mmm | Rh-Y-Zn | 0 | null | null | 0.001294 | 3,060.459731 | 73.601288 |
[
[
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[
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[
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[
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... | [
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[
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] | [
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39,
39,
30,
30,
30,
30,
30,
30,
30,
30,
45
] | [
1,
1,
1
] | alex<agm003585229> | R3m | Rh-Y-Zn | 0.082872 | null | null | 0.000303 | 2,812.11821 | 73.03627 |
[
[
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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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-3.937919757... | [
[
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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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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
45,
45
] | [
1,
1,
1
] | alex<agm003385919> | Fmmm | Rh-Y-Zn | 0.080781 | null | null | 0.000001 | 3,288.777068 | 86.975143 |
[
[
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[
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[
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[
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0,
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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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39,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
45,
45
] | [
1,
1,
1
] | alex<agm003301154> | R-3m | Rh-Y-Zn | 0.035714 | null | null | -0.00016 | 2,911.106433 | 84.536827 |
[
[
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[
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[
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[
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],
[
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-1.0760542634733827,
... | [
[
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[
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0,
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[
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] | [
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55,
29,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004474297> | Fm-3m | Cs-Cu-F | 0.025654 | null | null | 0.000014 | 4,087.13123 | 30.751102 |
[
[
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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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]
] | [
39,
39,
30,
30,
30,
30,
30,
30,
45,
45
] | [
1,
1,
1
] | alex<agm003732105> | P2_1/m | Rh-Y-Zn | 0.04313 | null | null | 0 | 3,678.065609 | 90.108559 |
[
[
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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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... | [
[
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[
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0,
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[
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]
] | [
39,
30,
30,
45,
45
] | [
1,
1,
1
] | alex<agm002951469> | I4/mmm | Rh-Y-Zn | 0.089701 | null | null | -0 | 4,996.52945 | 114.164261 |
[
[
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0
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[
-2.242012106866583e-16,
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[
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[
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[
1.5642962849999997,
2.595769791617701,
6.... | [
[
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0,
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[
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[
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] | [
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39,
30,
30,
30,
30,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003029633> | P4/mbm | Rh-Y-Zn | 0.072022 | null | null | 0.000057 | 4,996.52945 | 127.957199 |
[
[
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[
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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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] | [
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39,
39,
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30,
30,
30,
30,
30,
30,
30,
30,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003637268> | Pnma | Rh-Y-Zn | 0.032008 | null | null | 0.000001 | 4,038.545811 | 87.907776 |
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