ASE database

ID atom_E Mass PBC Charge Dipole_val distance
126 -0.025 17285.869 TTT 0.000 -0.163 3.566
127 -1.120 17285.869 TTT 0.000 -0.104 0.774
128 0.002 17285.869 TTT 0.000 -0.016 3.648
129 -0.299 17285.869 TTT 0.000 -3.630 1.967
130 -0.039 17285.869 TTT 0.000 -1.015 1.201
131 -0.349 17285.869 TTT 0.000 -0.111 0.511
132 -1.250 17285.869 TTT 0.000 -0.020 0.514
133 -3.120 17285.869 TTT 0.000 0.338 0.856
134 -1.530 17285.869 TTT 0.000 0.650 1.014
135 -0.424 17285.869 TTT 0.000 1.205 1.554
136 -0.013 17285.869 TTT 0.000 -0.009 3.625
137 -0.225 17285.869 TTT 0.000 -5.167 2.334
138 -0.004 17285.869 TTT 0.000 -3.300 1.893
139 -0.295 17285.869 TTT 0.000 -1.354 1.708
140 -0.830 17285.869 TTT 0.000 -0.515 1.527
141 -1.890 17285.869 TTT 0.000 -0.046 1.446
142 -0.945 17285.869 TTT 0.000 0.293 1.516
143 -0.243 17285.869 TTT 0.000 0.783 1.975
144 -0.025 17285.869 TTT 0.000 -0.073 3.751
145 -1.117 17285.869 TTT 0.000 -0.109 0.710
146 0.002 17285.869 TTT 0.000 -0.017 3.620
147 -0.299 17285.869 TTT 0.000 -3.625 1.971
148 -0.039 17285.869 TTT 0.000 -1.007 1.202
149 -0.349 17285.869 TTT 0.000 -0.087 0.625
150 -1.248 17285.869 TTT 0.000 0.084 0.681