row_id int64 0 793 | seed large_stringclasses 10
values | label large_stringclasses 80
values | formula large_stringclasses 44
values | dft_m_electron float64 -5,410.37 4.1k | dft_m_hole float64 -1,745.72 171 | dft_m_min_signed float64 -4.74 3.53 | dft_band_gap_ev float64 0 3.96 | dft_vbm_ev float64 -3.04 53.9 | dft_cbm_ev float64 -3.44 50.9 | is_direct_gap bool 1
class | qe_runtime_seconds float64 10.3 1.03k | fingerprint_156 listlengths 156 156 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | Si | r0_small_0 | Si2 | 9.31769 | -5.08259 | -1.718165 | 0.0107 | 6.8823 | 6.893 | true | 205.93867 | [
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1 | Si | r0_small_1 | Si2 | 10.262097 | -5.519409 | -2.559066 | 0.1678 | 6.8941 | 7.0619 | true | 82.903459 | [
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2 | Si | r0_small_2 | Si2 | 9.009445 | -5.782715 | -1.983839 | 0.1904 | 6.5996 | 6.79 | true | 248.168501 | [
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3 | Si | r0_small_3 | Si2 | 9.741413 | -5.477881 | -1.86717 | 0.3381 | 6.5248 | 6.8629 | true | 150.350939 | [
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4 | Si | r0_medium_0 | Si2 | 6.897299 | -5.75729 | -2.037086 | 0 | 6.702 | 6.3526 | true | 163.707461 | [
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5 | Si | r0_medium_1 | Si2 | 13.409597 | -4.925403 | 2.039488 | 0 | 7.2482 | 6.9327 | true | 187.35075 | [
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6 | Si | r0_medium_2 | Si2 | 12.13386 | -4.536749 | -2.084499 | 0 | 6.5339 | 6.3777 | true | 202.084753 | [
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7 | Si | r0_medium_3 | Si2 | 10.528951 | -3.622312 | 2.051674 | 0 | 7.5692 | 6.7519 | true | 233.571442 | [
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8 | Si | r0_large_0 | Si2 | 14.899156 | -4.489185 | -0.98645 | 0 | 8.0863 | 7.0494 | true | 303.375032 | [
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9 | Si | r0_large_1 | Si2 | 10.39302 | -77.537736 | -0.888372 | 0 | 7.0525 | 5.616 | true | 116.408744 | [
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10 | Si | r0_large_2 | Si2 | 4.697225 | -3.35403 | -1.832116 | 0 | 5.999 | 5.3171 | true | 343.675441 | [
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11 | Si | r0_large_3 | Si2 | 7.865855 | -2.134693 | -2.134693 | 0 | 7.4226 | 6.2142 | true | 243.425568 | [
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12 | Si | r0_swap1_0 | InSi | 2.625948 | -3.797621 | -0.455657 | 0 | 12.0505 | 8.0044 | true | 209.204925 | [
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13 | Si | r0_swap1_1 | AsSi | 19.49161 | -4.48725 | -2.064159 | 0.3865 | 6.4351 | 6.8216 | true | 449.451732 | [
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14 | Si | r0_swap1_2 | AsSi | 10.594254 | -6.093286 | -2.173724 | 1.0293 | 5.6883 | 6.7176 | true | 345.958817 | [
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15 | Si | r0_swap1_3 | InSi | 4.236694 | -3.955252 | -0.477018 | 0 | 12.4161 | 8.1011 | true | 179.204395 | [
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16 | Si | r0_swap2_0 | GeSi | 4.22636 | -5.192628 | -1.77823 | 0.081 | 8.9557 | 9.0367 | true | 270.654108 | [
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17 | Si | r0_swap2_1 | InP | 14.912808 | -4.956049 | -1.80933 | 0.9678 | 10.9507 | 11.9185 | true | 171.534044 | [
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18 | Si | r0_swap2_2 | AlGe | 3.435299 | -5.690967 | -0.551455 | 0 | 8.3826 | 5.337 | true | 201.68365 | [
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19 | Si | r0_swap2_3 | Si2 | 9.070607 | -5.476063 | -2.341924 | 0 | 6.7351 | 6.7286 | true | 71.130765 | [
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20 | Ge | r0_small_0 | Ge2 | 48.468901 | -5.101567 | -1.749176 | 0 | 9.3211 | 9.1441 | true | 363.733722 | [
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21 | Ge | r0_small_1 | Ge2 | 7.918606 | -4.163466 | -1.848848 | 0 | 8.8436 | 8.7075 | true | 653.53134 | [
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22 | Ge | r0_small_2 | Ge2 | -702.541133 | -4.515602 | -1.802058 | 0 | 9.1342 | 9.0799 | true | 384.817067 | [
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23 | Ge | r0_small_3 | Ge2 | 9.598673 | -5.270707 | -1.741691 | 0.013 | 8.4738 | 8.4868 | true | 464.764682 | [
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24 | Ge | r0_medium_0 | Ge2 | 41.861254 | -4.596021 | -1.770466 | 0 | 9.514 | 9.2788 | true | 259.633876 | [
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25 | Ge | r0_medium_1 | Ge2 | 7.137282 | -6.010996 | -1.8545 | 0 | 8.4456 | 8.0079 | true | 306.963598 | [
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26 | Ge | r0_medium_2 | Ge2 | 4.928148 | -5.057242 | -2.077139 | 0 | 7.8963 | 7.3095 | true | 516.173748 | [
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27 | Ge | r0_medium_3 | Ge2 | -7.161372 | -4.153086 | -2.011676 | 0 | 7.8524 | 7.4576 | true | 383.003977 | [
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28 | Ge | r0_large_0 | Ge2 | 5.048159 | -5.391661 | -1.672442 | 0 | 8.3435 | 7.4493 | true | 439.679651 | [
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29 | Ge | r0_large_1 | Ge2 | 4.496348 | -3.743746 | 1.631536 | 0 | 10.4398 | 9.666 | true | 324.453712 | [
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30 | Ge | r0_large_2 | Ge2 | 16.801052 | -5.631623 | -1.278594 | 0 | 7.6697 | 7.5204 | true | 476.544672 | [
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31 | Ge | r0_large_3 | Ge2 | 20.382043 | -4.824368 | -1.292527 | 0 | 9.1535 | 8.7568 | true | 521.653738 | [
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32 | Ge | r0_swap1_0 | GeIn | 4.150083 | -3.934974 | -0.453427 | 0 | 11.5137 | 8.0379 | true | 524.295583 | [
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33 | Ge | r0_swap1_1 | GeIn | 2.53495 | -3.632544 | -0.462655 | 0 | 12.0415 | 8.2364 | true | 234.253133 | [
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34 | Ge | r0_swap1_2 | GeN | -6.258647 | -10.095332 | -2.358818 | 0 | 2.2274 | 1.841 | true | 311.691041 | [
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35 | Ge | r0_swap1_3 | CGe | 30.288648 | -8.244218 | -2.206404 | 0 | 3.8092 | 3.4996 | true | 233.589402 | [
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36 | Ge | r0_swap2_0 | InN | 6.030053 | -11.528646 | -1.723679 | 0.0893 | 4.7267 | 4.816 | true | 419.940378 | [
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37 | Ge | r0_swap2_1 | AsIn | -18.553878 | -4.51034 | -1.769808 | 0.7253 | 9.7508 | 10.4761 | true | 669.563576 | [
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38 | Ge | r0_swap2_2 | AlGa | 2.800235 | -4.317205 | -0.495322 | 0 | 8.1904 | 4.8052 | true | 558.794309 | [
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39 | Ge | r0_swap2_3 | GeP | 15.498039 | -6.138122 | -2.179524 | 0.1881 | 5.4304 | 5.6185 | true | 187.44339 | [
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40 | C-diamond | r0_small_0 | C2 | 9.379848 | -6.261549 | -2.091254 | 3.4624 | 14.3818 | 17.8442 | true | 59.42178 | [
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41 | C-diamond | r0_small_1 | C2 | -52.4695 | -6.462206 | -2.485914 | 3.2549 | 13.991 | 17.2459 | true | 239.881339 | [
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42 | C-diamond | r0_small_2 | C2 | 11.749302 | -5.326507 | 2.722634 | 3.1697 | 14.6344 | 17.8041 | true | 47.507643 | [
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43 | C-diamond | r0_small_3 | C2 | 12.632967 | -5.873991 | -2.629662 | 3.179 | 14.2315 | 17.4105 | true | 186.2533 | [
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44 | C-diamond | r0_medium_0 | C2 | 11.773722 | -11.85796 | -2.413254 | 1.6654 | 13.5917 | 15.2571 | true | 208.542861 | [
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45 | C-diamond | r0_medium_1 | C2 | 9.018366 | -6.57328 | -2.208787 | 2.7921 | 13.0189 | 15.811 | true | 67.133087 | [
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46 | C-diamond | r0_medium_2 | C2 | 24.257946 | -5.408131 | -1.904116 | 1.2287 | 14.9191 | 16.1478 | true | 76.854796 | [
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47 | C-diamond | r0_medium_3 | C2 | 14.959086 | -5.626547 | 2.597341 | 2.8715 | 14.1165 | 16.988 | true | 128.283399 | [
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48 | C-diamond | r0_large_0 | C2 | -213.419834 | -5.467161 | -1.818261 | 0.9151 | 13.5259 | 14.441 | true | 49.624151 | [
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49 | C-diamond | r0_large_1 | C2 | -956.843411 | -5.346218 | -1.74149 | 0.2391 | 17.4591 | 17.6982 | true | 149.184772 | [
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50 | C-diamond | r0_large_2 | C2 | 26.572158 | -10.236247 | -1.57707 | 0 | 15.0216 | 12.4811 | true | 56.437565 | [
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51 | C-diamond | r0_large_3 | C2 | 60.713617 | -7.223464 | -1.668021 | 0.6477 | 13.4673 | 14.115 | true | 82.942163 | [
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52 | C-diamond | r0_swap1_0 | CGe | 2.569688 | -5.472018 | -2.475524 | 0.5668 | 28.198 | 28.7648 | true | 220.919766 | [
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53 | C-diamond | r0_swap1_1 | CP | 4.773582 | -6.521056 | 2.348703 | 0.5564 | 19.9521 | 20.5085 | true | 254.363229 | [
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54 | C-diamond | r0_swap1_2 | CGa | 4.015023 | -2.984041 | -0.491698 | 0 | 32.2065 | 20.9813 | true | 303.695028 | [
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55 | C-diamond | r0_swap1_3 | CGe | 4.620218 | -4.945386 | -1.54219 | 0.3951 | 28.6009 | 28.996 | true | 255.374038 | [
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56 | C-diamond | r0_swap2_0 | AlGa | 4.109945 | -5.030256 | -0.503593 | 0 | 38.1749 | 30.647 | true | 410.314068 | [
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57 | C-diamond | r0_swap2_1 | AlIn | 4.329984 | -11.572032 | -0.554059 | 0 | 48.4112 | 40.3 | true | 429.134799 | [
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58 | C-diamond | r0_swap2_2 | GeP | 5.926129 | -3.688847 | -1.050284 | 0 | 37.923 | 32.9741 | true | 199.032591 | [
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59 | C-diamond | r0_swap2_3 | PSi | 5.157088 | -6.094169 | -1.325646 | 0 | 29.3815 | 24.6488 | true | 144.654188 | [
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60 | GaAs | r0_small_0 | AsGa | 38.05218 | -5.411674 | -1.933048 | 0.1058 | 7.0635 | 7.1693 | true | 601.994716 | [
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61 | GaAs | r0_small_1 | AsGa | 55.961663 | -4.752598 | -1.890282 | 0.1985 | 7.361 | 7.5595 | true | 480.884358 | [
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62 | GaAs | r0_small_2 | AsGa | 177.344311 | -4.680694 | -1.95841 | 0.0874 | 6.8862 | 6.9736 | true | 1,016.432625 | [
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63 | GaAs | r0_small_3 | AsGa | 22.932765 | -5.10825 | -1.79038 | 0.1715 | 7.1294 | 7.3009 | true | 522.393377 | [
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64 | GaAs | r0_medium_0 | AsGa | 21.630644 | -5.669988 | -1.710702 | 0.2177 | 7.0995 | 7.3172 | true | 366.324563 | [
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65 | GaAs | r0_medium_1 | AsGa | 44.347868 | -4.808429 | -1.836454 | 0.2143 | 7.7785 | 7.9928 | true | 583.980772 | [
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66 | GaAs | r0_medium_2 | AsGa | 121.461315 | -5.133254 | -1.752299 | 0.1632 | 6.6171 | 6.7803 | true | 439.491272 | [
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67 | GaAs | r0_medium_3 | AsGa | 6.607574 | -5.309681 | -1.550731 | 0 | 6.4103 | 6.4051 | true | 802.151395 | [
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68 | GaAs | r0_large_0 | AsGa | 14.098688 | -5.140335 | -1.513087 | 0 | 8.2623 | 7.8106 | true | 684.263657 | [
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69 | GaAs | r0_large_1 | AsGa | 4.789849 | -5.674791 | -2.06256 | 0 | 7.392 | 6.881 | true | 324.005374 | [
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70 | GaAs | r0_large_2 | AsGa | 8.561745 | -4.33627 | -1.770347 | 0 | 7.4672 | 7.4216 | true | 370.611522 | [
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71 | GaAs | r0_large_3 | AsGa | 7.718286 | -6.818796 | -2.616492 | 0 | 5.5197 | 5.252 | true | 828.52539 | [
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72 | GaAs | r0_swap1_0 | AsP | 14.188417 | -22.179176 | -1.663354 | 0.0819 | 5.2204 | 5.3023 | true | 310.470675 | [
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73 | GaAs | r0_swap1_1 | AlAs | 21.487286 | -6.460392 | -2.394422 | 0.9704 | 5.3582 | 6.3286 | true | 320.067131 | [
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74 | GaAs | r0_swap1_2 | AsGe | 7.628125 | -5.593024 | -2.007591 | 0 | 6.2437 | 6.0148 | true | 449.572501 | [
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75 | GaAs | r0_swap1_3 | AlAs | 21.121841 | -5.670088 | -2.369965 | 0.7092 | 5.5878 | 6.297 | true | 313.042357 | [
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76 | GaAs | r0_swap2_0 | AsGa | -191.123279 | -4.656135 | -1.440341 | 0.1924 | 7.3785 | 7.5709 | true | 655.52118 | [
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77 | GaAs | r0_swap2_1 | AsIn | -22.057796 | -4.605984 | -1.432545 | 0.5759 | 9.6569 | 10.2328 | true | 235.014962 | [
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78 | GaAs | r0_swap2_2 | GaN | 6.511545 | -13.611667 | -1.686817 | 0.1602 | 2.5151 | 2.6753 | true | 509.012683 | [
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79 | GaAs | r0_swap2_3 | AsGe | 19.445097 | -5.068183 | -2.263924 | 0.0475 | 6.683 | 6.7305 | true | 484.573655 | [
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80 | AlAs | r0_small_0 | AlAs | 7.709102 | -6.787945 | -1.847262 | 1.2913 | 5.0962 | 6.3875 | true | 320.213862 | [
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81 | AlAs | r0_small_1 | AlAs | 21.956657 | -7.231654 | -2.486272 | 1.1729 | 4.9912 | 6.1641 | true | 304.834629 | [
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82 | AlAs | r0_small_2 | AlAs | 17.849211 | -7.338565 | -1.531782 | 1.3468 | 4.6413 | 5.9881 | true | 457.593042 | [
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83 | AlAs | r0_small_3 | AlAs | 75.293891 | -7.714596 | -2.566963 | 1.342 | 4.6488 | 5.9908 | true | 497.533955 | [
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84 | AlAs | r0_medium_0 | AlAs | 23.768995 | -8.423332 | -2.49086 | 0.951 | 5.5088 | 6.4598 | true | 387.436666 | [
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85 | AlAs | r0_medium_1 | AlAs | 17.896949 | -6.942953 | -1.905502 | 1.0311 | 5.2746 | 6.3057 | true | 426.835233 | [
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86 | AlAs | r0_medium_2 | AlAs | 19.484229 | -4.523823 | -2.348316 | 0.4362 | 6.0516 | 6.4878 | true | 165.153801 | [
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87 | AlAs | r0_medium_3 | AlAs | 17.996178 | -6.525968 | -1.296193 | 1.0925 | 4.6088 | 5.7013 | true | 203.805909 | [
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88 | AlAs | r0_large_0 | AlAs | 49.29599 | -5.839772 | -1.549465 | 0 | 4.8458 | 4.763 | true | 319.492261 | [
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89 | AlAs | r0_large_1 | AlAs | 22.436177 | -4.151168 | -2.451489 | 0.2194 | 5.2154 | 5.4348 | true | 297.631339 | [
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90 | AlAs | r0_large_2 | AlAs | 24.763605 | -9.631238 | -2.243479 | 0.0886 | 6.4967 | 6.5853 | true | 308.2243 | [
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91 | AlAs | r0_large_3 | AlAs | 18.657618 | -6.469246 | -2.191656 | 0 | 5.173 | 5.1257 | true | 504.427473 | [
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92 | AlAs | r0_swap1_0 | AsGa | 57.581917 | -5.187701 | -1.253722 | 0.181 | 6.7453 | 6.9263 | true | 450.47226 | [
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93 | AlAs | r0_swap1_1 | CAl | 12.277368 | -10.04431 | -0.81553 | 0 | 1.9833 | 0.6538 | true | 206.403763 | [
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94 | AlAs | r0_swap1_2 | AlGa | 4.835248 | -5.356852 | -0.511469 | 0 | 8.2784 | 4.9322 | true | 466.743165 | [
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95 | AlAs | r0_swap1_3 | CAl | 7.743096 | -10.00927 | -0.838616 | 0 | 2.0539 | 0.6794 | true | 293.433783 | [
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96 | AlAs | r0_swap2_0 | AsP | 17.421251 | -28.21497 | -1.709562 | 0 | 5.8395 | 5.5971 | true | 479.672277 | [
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97 | AlAs | r0_swap2_1 | AsSi | 18.939111 | -6.556392 | -2.158816 | 0.0745 | 5.2428 | 5.3173 | true | 401.696775 | [
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98 | AlAs | r0_swap2_2 | AsN | 12.519563 | -9.410475 | 2.379817 | 0.136 | 2.4696 | 2.6056 | true | 319.743392 | [
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99 | AlAs | r0_swap2_3 | AsGa | 269.42153 | -4.829815 | -1.905056 | 0.1438 | 7.2308 | 7.3746 | true | 541.354427 | [
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0,
0... |
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