remove files left behind by accident
This commit is contained in:
Axel Kohlmeyer
@ -1,892 +0,0 @@
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Makeup graphene nanoribbon on hBN
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880 atoms
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2 atom types
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0.000000000000000 46.152979739999999 xlo xhi
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0.000000000000000 48.443364211584992 ylo yhi
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0.000000000000000 100.000000000000000 zlo zhi
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Atoms
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1 1 0.420 0.000000000000000 0.000000000000000 0.000000000000000
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2 2 -0.420 0.698900000000000 1.210530287683010 0.000000000000000
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3 1 0.420 2.096700000000000 1.210530287683010 0.000000000000000
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4 2 -0.420 2.795600000000000 0.000000000000000 0.000000000000000
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5 1 0.420 4.193400000000000 0.000000000000000 0.000000000000000
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6 2 -0.420 4.892300000000000 1.210530287683010 0.000000000000000
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7 1 0.420 6.290100000000000 1.210530287683010 0.000000000000000
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8 2 -0.420 6.989000000000000 0.000000000000000 0.000000000000000
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9 1 0.420 8.386799999999999 0.000000000000000 0.000000000000000
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10 2 -0.420 9.085699999999999 1.210530287683010 0.000000000000000
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11 1 0.420 10.483499999999999 1.210530287683010 0.000000000000000
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12 2 -0.420 11.182399999999999 0.000000000000000 0.000000000000000
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13 1 0.420 12.580200000000000 0.000000000000000 0.000000000000000
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14 2 -0.420 13.279100000000000 1.210530287683010 0.000000000000000
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15 1 0.420 14.676900000000000 1.210530287683010 0.000000000000000
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16 2 -0.420 15.375800000000000 0.000000000000000 0.000000000000000
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17 1 0.420 16.773599999999998 0.000000000000000 0.000000000000000
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18 2 -0.420 17.472500000000000 1.210530287683010 0.000000000000000
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19 1 0.420 18.870300000000000 1.210530287683010 0.000000000000000
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20 2 -0.420 19.569199999999999 0.000000000000000 0.000000000000000
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21 1 0.420 20.966999999999999 0.000000000000000 0.000000000000000
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22 2 -0.420 21.665900000000001 1.210530287683010 0.000000000000000
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27 1 0.420 27.257099999999998 1.210530287683010 0.000000000000000
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29 1 0.420 29.353800000000000 0.000000000000000 0.000000000000000
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30 2 -0.420 30.052699999999998 1.210530287683010 0.000000000000000
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31 1 0.420 31.450499999999998 1.210530287683010 0.000000000000000
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32 2 -0.420 32.149400000000000 0.000000000000000 0.000000000000000
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33 1 0.420 33.547199999999997 0.000000000000000 0.000000000000000
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34 2 -0.420 34.246099999999998 1.210530287683010 0.000000000000000
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35 1 0.420 35.643899999999995 1.210530287683010 0.000000000000000
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36 2 -0.420 36.342799999999997 0.000000000000000 0.000000000000000
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37 1 0.420 37.740600000000001 0.000000000000000 0.000000000000000
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38 2 -0.420 38.439499999999995 1.210530287683010 0.000000000000000
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39 1 0.420 39.837299999999999 1.210530287683010 0.000000000000000
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40 2 -0.420 40.536200000000001 0.000000000000000 0.000000000000000
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41 1 0.420 41.933999999999997 0.000000000000000 0.000000000000000
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42 2 -0.420 42.632899999999999 1.210530287683010 0.000000000000000
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43 1 0.420 44.030699999999996 1.210530287683010 0.000000000000000
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45 1 0.420 0.000000000000000 2.421060575366020 0.000000000000000
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47 1 0.420 2.096700000000000 3.631590863049030 0.000000000000000
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49 1 0.420 4.193400000000000 2.421060575366020 0.000000000000000
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50 2 -0.420 4.892300000000000 3.631590863049030 0.000000000000000
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51 1 0.420 6.290100000000000 3.631590863049030 0.000000000000000
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52 2 -0.420 6.989000000000000 2.421060575366020 0.000000000000000
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53 1 0.420 8.386799999999999 2.421060575366020 0.000000000000000
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54 2 -0.420 9.085699999999999 3.631590863049030 0.000000000000000
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55 1 0.420 10.483499999999999 3.631590863049030 0.000000000000000
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56 2 -0.420 11.182399999999999 2.421060575366020 0.000000000000000
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57 1 0.420 12.580200000000000 2.421060575366020 0.000000000000000
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58 2 -0.420 13.279100000000000 3.631590863049030 0.000000000000000
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59 1 0.420 14.676900000000000 3.631590863049030 0.000000000000000
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60 2 -0.420 15.375800000000000 2.421060575366020 0.000000000000000
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61 1 0.420 16.773599999999998 2.421060575366020 0.000000000000000
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62 2 -0.420 17.472500000000000 3.631590863049030 0.000000000000000
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63 1 0.420 18.870300000000000 3.631590863049030 0.000000000000000
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65 1 0.420 20.966999999999999 2.421060575366020 0.000000000000000
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66 2 -0.420 21.665900000000001 3.631590863049030 0.000000000000000
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67 1 0.420 23.063699999999997 3.631590863049030 0.000000000000000
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68 2 -0.420 23.762599999999999 2.421060575366020 0.000000000000000
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69 1 0.420 25.160399999999999 2.421060575366020 0.000000000000000
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70 2 -0.420 25.859299999999998 3.631590863049030 0.000000000000000
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71 1 0.420 27.257099999999998 3.631590863049030 0.000000000000000
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72 2 -0.420 27.956000000000000 2.421060575366020 0.000000000000000
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73 1 0.420 29.353800000000000 2.421060575366020 0.000000000000000
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74 2 -0.420 30.052699999999998 3.631590863049030 0.000000000000000
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75 1 0.420 31.450499999999998 3.631590863049030 0.000000000000000
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76 2 -0.420 32.149400000000000 2.421060575366020 0.000000000000000
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77 1 0.420 33.547199999999997 2.421060575366020 0.000000000000000
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78 2 -0.420 34.246099999999998 3.631590863049030 0.000000000000000
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79 1 0.420 35.643899999999995 3.631590863049030 0.000000000000000
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80 2 -0.420 36.342799999999997 2.421060575366020 0.000000000000000
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81 1 0.420 37.740600000000001 2.421060575366020 0.000000000000000
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82 2 -0.420 38.439499999999995 3.631590863049030 0.000000000000000
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83 1 0.420 39.837299999999999 3.631590863049030 0.000000000000000
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84 2 -0.420 40.536200000000001 2.421060575366020 0.000000000000000
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85 1 0.420 41.933999999999997 2.421060575366020 0.000000000000000
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86 2 -0.420 42.632899999999999 3.631590863049030 0.000000000000000
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87 1 0.420 44.030699999999996 3.631590863049030 0.000000000000000
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88 2 -0.420 44.729599999999998 2.421060575366020 0.000000000000000
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89 1 0.420 0.000000000000000 4.842121150732040 0.000000000000000
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90 2 -0.420 0.698900000000000 6.052651438415050 0.000000000000000
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91 1 0.420 2.096700000000000 6.052651438415050 0.000000000000000
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93 1 0.420 4.193400000000000 4.842121150732040 0.000000000000000
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95 1 0.420 6.290100000000000 6.052651438415050 0.000000000000000
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96 2 -0.420 6.989000000000000 4.842121150732040 0.000000000000000
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97 1 0.420 8.386799999999999 4.842121150732040 0.000000000000000
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98 2 -0.420 9.085699999999999 6.052651438415050 0.000000000000000
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99 1 0.420 10.483499999999999 6.052651438415050 0.000000000000000
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100 2 -0.420 11.182399999999999 4.842121150732040 0.000000000000000
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101 1 0.420 12.580200000000000 4.842121150732040 0.000000000000000
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102 2 -0.420 13.279100000000000 6.052651438415050 0.000000000000000
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103 1 0.420 14.676900000000000 6.052651438415050 0.000000000000000
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104 2 -0.420 15.375800000000000 4.842121150732040 0.000000000000000
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105 1 0.420 16.773599999999998 4.842121150732040 0.000000000000000
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106 2 -0.420 17.472500000000000 6.052651438415050 0.000000000000000
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107 1 0.420 18.870300000000000 6.052651438415050 0.000000000000000
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109 1 0.420 20.966999999999999 4.842121150732040 0.000000000000000
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110 2 -0.420 21.665900000000001 6.052651438415050 0.000000000000000
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111 1 0.420 23.063699999999997 6.052651438415050 0.000000000000000
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112 2 -0.420 23.762599999999999 4.842121150732040 0.000000000000000
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114 2 -0.420 25.859299999999998 6.052651438415050 0.000000000000000
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115 1 0.420 27.257099999999998 6.052651438415050 0.000000000000000
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116 2 -0.420 27.956000000000000 4.842121150732040 0.000000000000000
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117 1 0.420 29.353800000000000 4.842121150732040 0.000000000000000
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118 2 -0.420 30.052699999999998 6.052651438415050 0.000000000000000
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119 1 0.420 31.450499999999998 6.052651438415050 0.000000000000000
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120 2 -0.420 32.149400000000000 4.842121150732040 0.000000000000000
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123 1 0.420 35.643899999999995 6.052651438415050 0.000000000000000
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124 2 -0.420 36.342799999999997 4.842121150732040 0.000000000000000
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126 2 -0.420 38.439499999999995 6.052651438415050 0.000000000000000
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127 1 0.420 39.837299999999999 6.052651438415050 0.000000000000000
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214 2 -0.420 38.439499999999995 10.894772589147090 0.000000000000000
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216 2 -0.420 40.536200000000001 9.684242301464080 0.000000000000000
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|
||||||
663 1 0.420 2.096700000000000 37.526438918173312 0.000000000000000
|
|
||||||
664 2 -0.420 2.795600000000000 36.315908630490298 0.000000000000000
|
|
||||||
665 1 0.420 4.193400000000000 36.315908630490298 0.000000000000000
|
|
||||||
666 2 -0.420 4.892300000000000 37.526438918173312 0.000000000000000
|
|
||||||
667 1 0.420 6.290100000000000 37.526438918173312 0.000000000000000
|
|
||||||
668 2 -0.420 6.989000000000000 36.315908630490298 0.000000000000000
|
|
||||||
669 1 0.420 8.386799999999999 36.315908630490298 0.000000000000000
|
|
||||||
670 2 -0.420 9.085699999999999 37.526438918173312 0.000000000000000
|
|
||||||
671 1 0.420 10.483499999999999 37.526438918173312 0.000000000000000
|
|
||||||
672 2 -0.420 11.182399999999999 36.315908630490298 0.000000000000000
|
|
||||||
673 1 0.420 12.580200000000000 36.315908630490298 0.000000000000000
|
|
||||||
674 2 -0.420 13.279100000000000 37.526438918173312 0.000000000000000
|
|
||||||
675 1 0.420 14.676900000000000 37.526438918173312 0.000000000000000
|
|
||||||
676 2 -0.420 15.375800000000000 36.315908630490298 0.000000000000000
|
|
||||||
677 1 0.420 16.773599999999998 36.315908630490298 0.000000000000000
|
|
||||||
678 2 -0.420 17.472500000000000 37.526438918173312 0.000000000000000
|
|
||||||
679 1 0.420 18.870300000000000 37.526438918173312 0.000000000000000
|
|
||||||
680 2 -0.420 19.569199999999999 36.315908630490298 0.000000000000000
|
|
||||||
681 1 0.420 20.966999999999999 36.315908630490298 0.000000000000000
|
|
||||||
682 2 -0.420 21.665900000000001 37.526438918173312 0.000000000000000
|
|
||||||
683 1 0.420 23.063699999999997 37.526438918173312 0.000000000000000
|
|
||||||
684 2 -0.420 23.762599999999999 36.315908630490298 0.000000000000000
|
|
||||||
685 1 0.420 25.160399999999999 36.315908630490298 0.000000000000000
|
|
||||||
686 2 -0.420 25.859299999999998 37.526438918173312 0.000000000000000
|
|
||||||
687 1 0.420 27.257099999999998 37.526438918173312 0.000000000000000
|
|
||||||
688 2 -0.420 27.956000000000000 36.315908630490298 0.000000000000000
|
|
||||||
689 1 0.420 29.353800000000000 36.315908630490298 0.000000000000000
|
|
||||||
690 2 -0.420 30.052699999999998 37.526438918173312 0.000000000000000
|
|
||||||
691 1 0.420 31.450499999999998 37.526438918173312 0.000000000000000
|
|
||||||
692 2 -0.420 32.149400000000000 36.315908630490298 0.000000000000000
|
|
||||||
693 1 0.420 33.547199999999997 36.315908630490298 0.000000000000000
|
|
||||||
694 2 -0.420 34.246099999999998 37.526438918173312 0.000000000000000
|
|
||||||
695 1 0.420 35.643899999999995 37.526438918173312 0.000000000000000
|
|
||||||
696 2 -0.420 36.342799999999997 36.315908630490298 0.000000000000000
|
|
||||||
697 1 0.420 37.740600000000001 36.315908630490298 0.000000000000000
|
|
||||||
698 2 -0.420 38.439499999999995 37.526438918173312 0.000000000000000
|
|
||||||
699 1 0.420 39.837299999999999 37.526438918173312 0.000000000000000
|
|
||||||
700 2 -0.420 40.536200000000001 36.315908630490298 0.000000000000000
|
|
||||||
701 1 0.420 41.933999999999997 36.315908630490298 0.000000000000000
|
|
||||||
702 2 -0.420 42.632899999999999 37.526438918173312 0.000000000000000
|
|
||||||
703 1 0.420 44.030699999999996 37.526438918173312 0.000000000000000
|
|
||||||
704 2 -0.420 44.729599999999998 36.315908630490298 0.000000000000000
|
|
||||||
705 1 0.420 0.000000000000000 38.736969205856319 0.000000000000000
|
|
||||||
706 2 -0.420 0.698900000000000 39.947499493539325 0.000000000000000
|
|
||||||
707 1 0.420 2.096700000000000 39.947499493539325 0.000000000000000
|
|
||||||
708 2 -0.420 2.795600000000000 38.736969205856319 0.000000000000000
|
|
||||||
709 1 0.420 4.193400000000000 38.736969205856319 0.000000000000000
|
|
||||||
710 2 -0.420 4.892300000000000 39.947499493539325 0.000000000000000
|
|
||||||
711 1 0.420 6.290100000000000 39.947499493539325 0.000000000000000
|
|
||||||
712 2 -0.420 6.989000000000000 38.736969205856319 0.000000000000000
|
|
||||||
713 1 0.420 8.386799999999999 38.736969205856319 0.000000000000000
|
|
||||||
714 2 -0.420 9.085699999999999 39.947499493539325 0.000000000000000
|
|
||||||
715 1 0.420 10.483499999999999 39.947499493539325 0.000000000000000
|
|
||||||
716 2 -0.420 11.182399999999999 38.736969205856319 0.000000000000000
|
|
||||||
717 1 0.420 12.580200000000000 38.736969205856319 0.000000000000000
|
|
||||||
718 2 -0.420 13.279100000000000 39.947499493539325 0.000000000000000
|
|
||||||
719 1 0.420 14.676900000000000 39.947499493539325 0.000000000000000
|
|
||||||
720 2 -0.420 15.375800000000000 38.736969205856319 0.000000000000000
|
|
||||||
721 1 0.420 16.773599999999998 38.736969205856319 0.000000000000000
|
|
||||||
722 2 -0.420 17.472500000000000 39.947499493539325 0.000000000000000
|
|
||||||
723 1 0.420 18.870300000000000 39.947499493539325 0.000000000000000
|
|
||||||
724 2 -0.420 19.569199999999999 38.736969205856319 0.000000000000000
|
|
||||||
725 1 0.420 20.966999999999999 38.736969205856319 0.000000000000000
|
|
||||||
726 2 -0.420 21.665900000000001 39.947499493539325 0.000000000000000
|
|
||||||
727 1 0.420 23.063699999999997 39.947499493539325 0.000000000000000
|
|
||||||
728 2 -0.420 23.762599999999999 38.736969205856319 0.000000000000000
|
|
||||||
729 1 0.420 25.160399999999999 38.736969205856319 0.000000000000000
|
|
||||||
730 2 -0.420 25.859299999999998 39.947499493539325 0.000000000000000
|
|
||||||
731 1 0.420 27.257099999999998 39.947499493539325 0.000000000000000
|
|
||||||
732 2 -0.420 27.956000000000000 38.736969205856319 0.000000000000000
|
|
||||||
733 1 0.420 29.353800000000000 38.736969205856319 0.000000000000000
|
|
||||||
734 2 -0.420 30.052699999999998 39.947499493539325 0.000000000000000
|
|
||||||
735 1 0.420 31.450499999999998 39.947499493539325 0.000000000000000
|
|
||||||
736 2 -0.420 32.149400000000000 38.736969205856319 0.000000000000000
|
|
||||||
737 1 0.420 33.547199999999997 38.736969205856319 0.000000000000000
|
|
||||||
738 2 -0.420 34.246099999999998 39.947499493539325 0.000000000000000
|
|
||||||
739 1 0.420 35.643899999999995 39.947499493539325 0.000000000000000
|
|
||||||
740 2 -0.420 36.342799999999997 38.736969205856319 0.000000000000000
|
|
||||||
741 1 0.420 37.740600000000001 38.736969205856319 0.000000000000000
|
|
||||||
742 2 -0.420 38.439499999999995 39.947499493539325 0.000000000000000
|
|
||||||
743 1 0.420 39.837299999999999 39.947499493539325 0.000000000000000
|
|
||||||
744 2 -0.420 40.536200000000001 38.736969205856319 0.000000000000000
|
|
||||||
745 1 0.420 41.933999999999997 38.736969205856319 0.000000000000000
|
|
||||||
746 2 -0.420 42.632899999999999 39.947499493539325 0.000000000000000
|
|
||||||
747 1 0.420 44.030699999999996 39.947499493539325 0.000000000000000
|
|
||||||
748 2 -0.420 44.729599999999998 38.736969205856319 0.000000000000000
|
|
||||||
749 1 0.420 0.000000000000000 41.158029781222339 0.000000000000000
|
|
||||||
750 2 -0.420 0.698900000000000 42.368560068905346 0.000000000000000
|
|
||||||
751 1 0.420 2.096700000000000 42.368560068905346 0.000000000000000
|
|
||||||
752 2 -0.420 2.795600000000000 41.158029781222339 0.000000000000000
|
|
||||||
753 1 0.420 4.193400000000000 41.158029781222339 0.000000000000000
|
|
||||||
754 2 -0.420 4.892300000000000 42.368560068905346 0.000000000000000
|
|
||||||
755 1 0.420 6.290100000000000 42.368560068905346 0.000000000000000
|
|
||||||
756 2 -0.420 6.989000000000000 41.158029781222339 0.000000000000000
|
|
||||||
757 1 0.420 8.386799999999999 41.158029781222339 0.000000000000000
|
|
||||||
758 2 -0.420 9.085699999999999 42.368560068905346 0.000000000000000
|
|
||||||
759 1 0.420 10.483499999999999 42.368560068905346 0.000000000000000
|
|
||||||
760 2 -0.420 11.182399999999999 41.158029781222339 0.000000000000000
|
|
||||||
761 1 0.420 12.580200000000000 41.158029781222339 0.000000000000000
|
|
||||||
762 2 -0.420 13.279100000000000 42.368560068905346 0.000000000000000
|
|
||||||
763 1 0.420 14.676900000000000 42.368560068905346 0.000000000000000
|
|
||||||
764 2 -0.420 15.375800000000000 41.158029781222339 0.000000000000000
|
|
||||||
765 1 0.420 16.773599999999998 41.158029781222339 0.000000000000000
|
|
||||||
766 2 -0.420 17.472500000000000 42.368560068905346 0.000000000000000
|
|
||||||
767 1 0.420 18.870300000000000 42.368560068905346 0.000000000000000
|
|
||||||
768 2 -0.420 19.569199999999999 41.158029781222339 0.000000000000000
|
|
||||||
769 1 0.420 20.966999999999999 41.158029781222339 0.000000000000000
|
|
||||||
770 2 -0.420 21.665900000000001 42.368560068905346 0.000000000000000
|
|
||||||
771 1 0.420 23.063699999999997 42.368560068905346 0.000000000000000
|
|
||||||
772 2 -0.420 23.762599999999999 41.158029781222339 0.000000000000000
|
|
||||||
773 1 0.420 25.160399999999999 41.158029781222339 0.000000000000000
|
|
||||||
774 2 -0.420 25.859299999999998 42.368560068905346 0.000000000000000
|
|
||||||
775 1 0.420 27.257099999999998 42.368560068905346 0.000000000000000
|
|
||||||
776 2 -0.420 27.956000000000000 41.158029781222339 0.000000000000000
|
|
||||||
777 1 0.420 29.353800000000000 41.158029781222339 0.000000000000000
|
|
||||||
778 2 -0.420 30.052699999999998 42.368560068905346 0.000000000000000
|
|
||||||
779 1 0.420 31.450499999999998 42.368560068905346 0.000000000000000
|
|
||||||
780 2 -0.420 32.149400000000000 41.158029781222339 0.000000000000000
|
|
||||||
781 1 0.420 33.547199999999997 41.158029781222339 0.000000000000000
|
|
||||||
782 2 -0.420 34.246099999999998 42.368560068905346 0.000000000000000
|
|
||||||
783 1 0.420 35.643899999999995 42.368560068905346 0.000000000000000
|
|
||||||
784 2 -0.420 36.342799999999997 41.158029781222339 0.000000000000000
|
|
||||||
785 1 0.420 37.740600000000001 41.158029781222339 0.000000000000000
|
|
||||||
786 2 -0.420 38.439499999999995 42.368560068905346 0.000000000000000
|
|
||||||
787 1 0.420 39.837299999999999 42.368560068905346 0.000000000000000
|
|
||||||
788 2 -0.420 40.536200000000001 41.158029781222339 0.000000000000000
|
|
||||||
789 1 0.420 41.933999999999997 41.158029781222339 0.000000000000000
|
|
||||||
790 2 -0.420 42.632899999999999 42.368560068905346 0.000000000000000
|
|
||||||
791 1 0.420 44.030699999999996 42.368560068905346 0.000000000000000
|
|
||||||
792 2 -0.420 44.729599999999998 41.158029781222339 0.000000000000000
|
|
||||||
793 1 0.420 0.000000000000000 43.579090356588360 0.000000000000000
|
|
||||||
794 2 -0.420 0.698900000000000 44.789620644271366 0.000000000000000
|
|
||||||
795 1 0.420 2.096700000000000 44.789620644271366 0.000000000000000
|
|
||||||
796 2 -0.420 2.795600000000000 43.579090356588360 0.000000000000000
|
|
||||||
797 1 0.420 4.193400000000000 43.579090356588360 0.000000000000000
|
|
||||||
798 2 -0.420 4.892300000000000 44.789620644271366 0.000000000000000
|
|
||||||
799 1 0.420 6.290100000000000 44.789620644271366 0.000000000000000
|
|
||||||
800 2 -0.420 6.989000000000000 43.579090356588360 0.000000000000000
|
|
||||||
801 1 0.420 8.386799999999999 43.579090356588360 0.000000000000000
|
|
||||||
802 2 -0.420 9.085699999999999 44.789620644271366 0.000000000000000
|
|
||||||
803 1 0.420 10.483499999999999 44.789620644271366 0.000000000000000
|
|
||||||
804 2 -0.420 11.182399999999999 43.579090356588360 0.000000000000000
|
|
||||||
805 1 0.420 12.580200000000000 43.579090356588360 0.000000000000000
|
|
||||||
806 2 -0.420 13.279100000000000 44.789620644271366 0.000000000000000
|
|
||||||
807 1 0.420 14.676900000000000 44.789620644271366 0.000000000000000
|
|
||||||
808 2 -0.420 15.375800000000000 43.579090356588360 0.000000000000000
|
|
||||||
809 1 0.420 16.773599999999998 43.579090356588360 0.000000000000000
|
|
||||||
810 2 -0.420 17.472500000000000 44.789620644271366 0.000000000000000
|
|
||||||
811 1 0.420 18.870300000000000 44.789620644271366 0.000000000000000
|
|
||||||
812 2 -0.420 19.569199999999999 43.579090356588360 0.000000000000000
|
|
||||||
813 1 0.420 20.966999999999999 43.579090356588360 0.000000000000000
|
|
||||||
814 2 -0.420 21.665900000000001 44.789620644271366 0.000000000000000
|
|
||||||
815 1 0.420 23.063699999999997 44.789620644271366 0.000000000000000
|
|
||||||
816 2 -0.420 23.762599999999999 43.579090356588360 0.000000000000000
|
|
||||||
817 1 0.420 25.160399999999999 43.579090356588360 0.000000000000000
|
|
||||||
818 2 -0.420 25.859299999999998 44.789620644271366 0.000000000000000
|
|
||||||
819 1 0.420 27.257099999999998 44.789620644271366 0.000000000000000
|
|
||||||
820 2 -0.420 27.956000000000000 43.579090356588360 0.000000000000000
|
|
||||||
821 1 0.420 29.353800000000000 43.579090356588360 0.000000000000000
|
|
||||||
822 2 -0.420 30.052699999999998 44.789620644271366 0.000000000000000
|
|
||||||
823 1 0.420 31.450499999999998 44.789620644271366 0.000000000000000
|
|
||||||
824 2 -0.420 32.149400000000000 43.579090356588360 0.000000000000000
|
|
||||||
825 1 0.420 33.547199999999997 43.579090356588360 0.000000000000000
|
|
||||||
826 2 -0.420 34.246099999999998 44.789620644271366 0.000000000000000
|
|
||||||
827 1 0.420 35.643899999999995 44.789620644271366 0.000000000000000
|
|
||||||
828 2 -0.420 36.342799999999997 43.579090356588360 0.000000000000000
|
|
||||||
829 1 0.420 37.740600000000001 43.579090356588360 0.000000000000000
|
|
||||||
830 2 -0.420 38.439499999999995 44.789620644271366 0.000000000000000
|
|
||||||
831 1 0.420 39.837299999999999 44.789620644271366 0.000000000000000
|
|
||||||
832 2 -0.420 40.536200000000001 43.579090356588360 0.000000000000000
|
|
||||||
833 1 0.420 41.933999999999997 43.579090356588360 0.000000000000000
|
|
||||||
834 2 -0.420 42.632899999999999 44.789620644271366 0.000000000000000
|
|
||||||
835 1 0.420 44.030699999999996 44.789620644271366 0.000000000000000
|
|
||||||
836 2 -0.420 44.729599999999998 43.579090356588360 0.000000000000000
|
|
||||||
837 1 0.420 0.000000000000000 46.000150931954380 0.000000000000000
|
|
||||||
838 2 -0.420 0.698900000000000 47.210681219637387 0.000000000000000
|
|
||||||
839 1 0.420 2.096700000000000 47.210681219637387 0.000000000000000
|
|
||||||
840 2 -0.420 2.795600000000000 46.000150931954380 0.000000000000000
|
|
||||||
841 1 0.420 4.193400000000000 46.000150931954380 0.000000000000000
|
|
||||||
842 2 -0.420 4.892300000000000 47.210681219637387 0.000000000000000
|
|
||||||
843 1 0.420 6.290100000000000 47.210681219637387 0.000000000000000
|
|
||||||
844 2 -0.420 6.989000000000000 46.000150931954380 0.000000000000000
|
|
||||||
845 1 0.420 8.386799999999999 46.000150931954380 0.000000000000000
|
|
||||||
846 2 -0.420 9.085699999999999 47.210681219637387 0.000000000000000
|
|
||||||
847 1 0.420 10.483499999999999 47.210681219637387 0.000000000000000
|
|
||||||
848 2 -0.420 11.182399999999999 46.000150931954380 0.000000000000000
|
|
||||||
849 1 0.420 12.580200000000000 46.000150931954380 0.000000000000000
|
|
||||||
850 2 -0.420 13.279100000000000 47.210681219637387 0.000000000000000
|
|
||||||
851 1 0.420 14.676900000000000 47.210681219637387 0.000000000000000
|
|
||||||
852 2 -0.420 15.375800000000000 46.000150931954380 0.000000000000000
|
|
||||||
853 1 0.420 16.773599999999998 46.000150931954380 0.000000000000000
|
|
||||||
854 2 -0.420 17.472500000000000 47.210681219637387 0.000000000000000
|
|
||||||
855 1 0.420 18.870300000000000 47.210681219637387 0.000000000000000
|
|
||||||
856 2 -0.420 19.569199999999999 46.000150931954380 0.000000000000000
|
|
||||||
857 1 0.420 20.966999999999999 46.000150931954380 0.000000000000000
|
|
||||||
858 2 -0.420 21.665900000000001 47.210681219637387 0.000000000000000
|
|
||||||
859 1 0.420 23.063699999999997 47.210681219637387 0.000000000000000
|
|
||||||
860 2 -0.420 23.762599999999999 46.000150931954380 0.000000000000000
|
|
||||||
861 1 0.420 25.160399999999999 46.000150931954380 0.000000000000000
|
|
||||||
862 2 -0.420 25.859299999999998 47.210681219637387 0.000000000000000
|
|
||||||
863 1 0.420 27.257099999999998 47.210681219637387 0.000000000000000
|
|
||||||
864 2 -0.420 27.956000000000000 46.000150931954380 0.000000000000000
|
|
||||||
865 1 0.420 29.353800000000000 46.000150931954380 0.000000000000000
|
|
||||||
866 2 -0.420 30.052699999999998 47.210681219637387 0.000000000000000
|
|
||||||
867 1 0.420 31.450499999999998 47.210681219637387 0.000000000000000
|
|
||||||
868 2 -0.420 32.149400000000000 46.000150931954380 0.000000000000000
|
|
||||||
869 1 0.420 33.547199999999997 46.000150931954380 0.000000000000000
|
|
||||||
870 2 -0.420 34.246099999999998 47.210681219637387 0.000000000000000
|
|
||||||
871 1 0.420 35.643899999999995 47.210681219637387 0.000000000000000
|
|
||||||
872 2 -0.420 36.342799999999997 46.000150931954380 0.000000000000000
|
|
||||||
873 1 0.420 37.740600000000001 46.000150931954380 0.000000000000000
|
|
||||||
874 2 -0.420 38.439499999999995 47.210681219637387 0.000000000000000
|
|
||||||
875 1 0.420 39.837299999999999 47.210681219637387 0.000000000000000
|
|
||||||
876 2 -0.420 40.536200000000001 46.000150931954380 0.000000000000000
|
|
||||||
877 1 0.420 41.933999999999997 46.000150931954380 0.000000000000000
|
|
||||||
878 2 -0.420 42.632899999999999 47.210681219637387 0.000000000000000
|
|
||||||
879 1 0.420 44.030699999999996 47.210681219637387 0.000000000000000
|
|
||||||
880 2 -0.420 44.729599999999998 46.000150931954380 0.000000000000000
|
|
||||||
@ -1,37 +0,0 @@
|
|||||||
# Initialization
|
|
||||||
units metal
|
|
||||||
boundary p p p
|
|
||||||
atom_style charge
|
|
||||||
processors * * 1 # domain decomposition over x and y
|
|
||||||
|
|
||||||
# System and atom definition
|
|
||||||
# we use different molecule ids for each layer of hBN
|
|
||||||
# so that inter- and intra-layer
|
|
||||||
# interactions can be specified separately
|
|
||||||
read_data hBN-momolayer-5nm.data
|
|
||||||
mass 1 10.8110 # boron mass (g/mole) | membrane
|
|
||||||
mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate
|
|
||||||
|
|
||||||
######################## Potential defition ########################
|
|
||||||
pair_style tersoff shift 0.05
|
|
||||||
pair_coeff * * BNC.tersoff B N
|
|
||||||
####################################################################
|
|
||||||
# Neighbor update settings
|
|
||||||
neighbor 2.0 bin
|
|
||||||
neigh_modify every 1
|
|
||||||
neigh_modify delay 0
|
|
||||||
neigh_modify check yes
|
|
||||||
|
|
||||||
#### Simulation settings ####
|
|
||||||
timestep 0.001
|
|
||||||
velocity all create 300.0 4928459 loop geom
|
|
||||||
fix thermostat all nve
|
|
||||||
|
|
||||||
############# Output ###############
|
|
||||||
thermo 100
|
|
||||||
thermo_style custom step etotal pe ke temp
|
|
||||||
#thermo_modify lost warn
|
|
||||||
thermo_modify line one format float %20.16g lost warn
|
|
||||||
|
|
||||||
###### Run molecular dynamics ######
|
|
||||||
run 1000
|
|
||||||
Reference in New Issue
Block a user