Data File created from VASP POSCAR 181 atoms 1 atom types 0 17.121440767 xlo xhi 0 14.8276026536 ylo yhi 0 39.3197318979 zlo zhi Masses 1 26.982 Atoms 1 1 0.0 1.64751140595 15.0 2 1 2.85357346116 1.64751140595 15.0 3 1 5.70714692232 1.64751140595 15.0 4 1 8.56072038348 1.64751140595 15.0 5 1 11.4142938446 1.64751140595 15.0 6 1 14.2678673058 1.64751140595 15.0 7 1 1.42678673058 4.11877851488 15.0 8 1 4.28036019174 4.11877851488 15.0 9 1 7.1339336529 4.11877851488 15.0 10 1 9.98750711406 4.11877851488 15.0 11 1 12.8410805752 4.11877851488 15.0 12 1 15.6946540364 4.11877851488 15.0 13 1 0.0 6.59004562381 15.0 14 1 2.85357346116 6.59004562381 15.0 15 1 5.70714692232 6.59004562381 15.0 16 1 8.56072038348 6.59004562381 15.0 17 1 11.4142938446 6.59004562381 15.0 18 1 14.2678673058 6.59004562381 15.0 19 1 1.42678673058 9.06131273274 15.0 20 1 4.28036019174 9.06131273274 15.0 21 1 7.1339336529 9.06131273274 15.0 22 1 9.98750711406 9.06131273274 15.0 23 1 12.8410805752 9.06131273274 15.0 24 1 15.6946540364 9.06131273274 15.0 25 1 0.0 11.5325798417 15.0 26 1 2.85357346116 11.5325798417 15.0 27 1 5.70714692232 11.5325798417 15.0 28 1 8.56072038348 11.5325798417 15.0 29 1 11.4142938446 11.5325798417 15.0 30 1 14.2678673058 11.5325798417 15.0 31 1 1.42678673058 14.0038469506 15.0 32 1 4.28036019174 14.0038469506 15.0 33 1 7.1339336529 14.0038469506 15.0 34 1 9.98750711406 14.0038469506 15.0 35 1 12.8410805752 14.0038469506 15.0 36 1 15.6946540364 14.0038469506 15.0 37 1 0.0 0.0 17.3299329745 38 1 2.85357346116 0.0 17.3299329745 39 1 5.70714692232 0.0 17.3299329745 40 1 8.56072038348 0.0 17.3299329745 41 1 11.4142938446 0.0 17.3299329745 42 1 14.2678673058 0.0 17.3299329745 43 1 1.42678673058 2.47126710893 17.3299329745 44 1 4.28036019174 2.47126710893 17.3299329745 45 1 7.1339336529 2.47126710893 17.3299329745 46 1 9.98750711406 2.47126710893 17.3299329745 47 1 12.8410805752 2.47126710893 17.3299329745 48 1 15.6946540364 2.47126710893 17.3299329745 49 1 0.0 4.94253421786 17.3299329745 50 1 2.85357346116 4.94253421786 17.3299329745 51 1 5.70714692232 4.94253421786 17.3299329745 52 1 8.56072038348 4.94253421786 17.3299329745 53 1 11.4142938446 4.94253421786 17.3299329745 54 1 14.2678673058 4.94253421786 17.3299329745 55 1 1.42678673058 7.41380132679 17.3299329745 56 1 4.28036019174 7.41380132679 17.3299329745 57 1 7.1339336529 7.41380132679 17.3299329745 58 1 9.98750711406 7.41380132679 17.3299329745 59 1 12.8410805752 7.41380132679 17.3299329745 60 1 15.6946540364 7.41380132679 17.3299329745 61 1 0.0 9.88506843572 17.3299329745 62 1 2.85357346116 9.88506843572 17.3299329745 63 1 5.70714692232 9.88506843572 17.3299329745 64 1 8.56072038348 9.88506843572 17.3299329745 65 1 11.4142938446 9.88506843572 17.3299329745 66 1 14.2678673058 9.88506843572 17.3299329745 67 1 1.42678673058 12.3563355446 17.3299329745 68 1 4.28036019174 12.3563355446 17.3299329745 69 1 7.1339336529 12.3563355446 17.3299329745 70 1 9.98750711406 12.3563355446 17.3299329745 71 1 12.8410805752 12.3563355446 17.3299329745 72 1 15.6946540364 12.3563355446 17.3299329745 73 1 1.42678673058 0.823755702976 19.6598659489 74 1 4.28036019174 0.823755702976 19.6598659489 75 1 7.1339336529 0.823755702976 19.6598659489 76 1 9.98750711406 0.823755702976 19.6598659489 77 1 12.8410805752 0.823755702976 19.6598659489 78 1 15.6946540364 0.823755702976 19.6598659489 79 1 0.0 3.29502281191 19.6598659489 80 1 2.85357346116 3.29502281191 19.6598659489 81 1 5.70714692232 3.29502281191 19.6598659489 82 1 8.56072038348 3.29502281191 19.6598659489 83 1 11.4142938446 3.29502281191 19.6598659489 84 1 14.2678673058 3.29502281191 19.6598659489 85 1 1.42678673058 5.76628992084 19.6598659489 86 1 4.28036019174 5.76628992084 19.6598659489 87 1 7.1339336529 5.76628992084 19.6598659489 88 1 9.98750711406 5.76628992084 19.6598659489 89 1 12.8410805752 5.76628992084 19.6598659489 90 1 15.6946540364 5.76628992084 19.6598659489 91 1 0.0 8.23755702976 19.6598659489 92 1 2.85357346116 8.23755702976 19.6598659489 93 1 5.70714692232 8.23755702976 19.6598659489 94 1 8.56072038348 8.23755702976 19.6598659489 95 1 11.4142938446 8.23755702976 19.6598659489 96 1 14.2678673058 8.23755702976 19.6598659489 97 1 1.42678673058 10.7088241387 19.6598659489 98 1 4.28036019174 10.7088241387 19.6598659489 99 1 7.1339336529 10.7088241387 19.6598659489 100 1 9.98750711406 10.7088241387 19.6598659489 101 1 12.8410805752 10.7088241387 19.6598659489 102 1 15.6946540364 10.7088241387 19.6598659489 103 1 0.0 13.1800912476 19.6598659489 104 1 2.85357346116 13.1800912476 19.6598659489 105 1 5.70714692232 13.1800912476 19.6598659489 106 1 8.56072038348 13.1800912476 19.6598659489 107 1 11.4142938446 13.1800912476 19.6598659489 108 1 14.2678673058 13.1800912476 19.6598659489 109 1 0.0 1.64751140595 21.9897989234 110 1 2.85357346116 1.64751140595 21.9897989234 111 1 5.70714692232 1.64751140595 21.9897989234 112 1 8.56072038348 1.64751140595 21.9897989234 113 1 11.4142938446 1.64751140595 21.9897989234 114 1 14.2678673058 1.64751140595 21.9897989234 115 1 1.42678673058 4.11877851488 21.9897989234 116 1 4.28036019174 4.11877851488 21.9897989234 117 1 7.1339336529 4.11877851488 21.9897989234 118 1 9.98750711406 4.11877851488 21.9897989234 119 1 12.8410805752 4.11877851488 21.9897989234 120 1 15.6946540364 4.11877851488 21.9897989234 121 1 0.0 6.59004562381 21.9897989234 122 1 2.85357346116 6.59004562381 21.9897989234 123 1 5.70714692232 6.59004562381 21.9897989234 124 1 8.56072038348 6.59004562381 21.9897989234 125 1 11.4142938446 6.59004562381 21.9897989234 126 1 14.2678673058 6.59004562381 21.9897989234 127 1 1.42678673058 9.06131273274 21.9897989234 128 1 4.28036019174 9.06131273274 21.9897989234 129 1 7.1339336529 9.06131273274 21.9897989234 130 1 9.98750711406 9.06131273274 21.9897989234 131 1 12.8410805752 9.06131273274 21.9897989234 132 1 15.6946540364 9.06131273274 21.9897989234 133 1 0.0 11.5325798417 21.9897989234 134 1 2.85357346116 11.5325798417 21.9897989234 135 1 5.70714692232 11.5325798417 21.9897989234 136 1 8.56072038348 11.5325798417 21.9897989234 137 1 11.4142938446 11.5325798417 21.9897989234 138 1 14.2678673058 11.5325798417 21.9897989234 139 1 1.42678673058 14.0038469506 21.9897989234 140 1 4.28036019174 14.0038469506 21.9897989234 141 1 7.1339336529 14.0038469506 21.9897989234 142 1 9.98750711406 14.0038469506 21.9897989234 143 1 12.8410805752 14.0038469506 21.9897989234 144 1 15.6946540364 14.0038469506 21.9897989234 145 1 0.0 0.0 24.3197318979 146 1 2.85357346116 0.0 24.3197318979 147 1 5.70714692232 0.0 24.3197318979 148 1 8.56072038348 0.0 24.3197318979 149 1 11.4142938446 0.0 24.3197318979 150 1 14.2678673058 0.0 24.3197318979 151 1 1.42678673058 2.47126710893 24.3197318979 152 1 4.28036019174 2.47126710893 24.3197318979 153 1 7.1339336529 2.47126710893 24.3197318979 154 1 9.98750711406 2.47126710893 24.3197318979 155 1 12.8410805752 2.47126710893 24.3197318979 156 1 15.6946540364 2.47126710893 24.3197318979 157 1 0.0 4.94253421786 24.3197318979 158 1 2.85357346116 4.94253421786 24.3197318979 159 1 5.70714692232 4.94253421786 24.3197318979 160 1 8.56072038348 4.94253421786 24.3197318979 161 1 11.4142938446 4.94253421786 24.3197318979 162 1 14.2678673058 4.94253421786 24.3197318979 163 1 1.42678673058 7.41380132679 24.3197318979 164 1 4.28036019174 7.41380132679 24.3197318979 165 1 7.1339336529 7.41380132679 24.3197318979 166 1 9.98750711406 7.41380132679 24.3197318979 167 1 12.8410805752 7.41380132679 24.3197318979 168 1 15.6946540364 7.41380132679 24.3197318979 169 1 0.0 9.88506843572 24.3197318979 170 1 2.85357346116 9.88506843572 24.3197318979 171 1 5.70714692232 9.88506843572 24.3197318979 172 1 8.56072038348 9.88506843572 24.3197318979 173 1 11.4142938446 9.88506843572 24.3197318979 174 1 14.2678673058 9.88506843572 24.3197318979 175 1 1.42678673058 12.3563355446 24.3197318979 176 1 4.28036019174 12.3563355446 24.3197318979 177 1 7.1339336529 12.3563355446 24.3197318979 178 1 9.98750711406 12.3563355446 24.3197318979 179 1 12.8410805752 12.3563355446 24.3197318979 180 1 15.6946540364 12.3563355446 24.3197318979 181 1 7.1339336529 4.11877851488 26.7197318979