element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 17:23:53 -447.585696 0.6852 BFGS: 1 17:23:53 -447.959936 0.5098 BFGS: 2 17:23:53 -448.570574 0.4740 BFGS: 3 17:23:53 -448.677891 0.3809 BFGS: 4 17:23:53 -448.875996 0.3731 BFGS: 5 17:23:53 -448.936975 0.3715 BFGS: 6 17:23:53 -449.029929 0.3619 BFGS: 7 17:23:53 -449.079909 0.3529 BFGS: 8 17:23:53 -449.121162 0.3443 BFGS: 9 17:23:54 -449.154911 0.3324 BFGS: 10 17:23:54 -449.196155 0.3119 BFGS: 11 17:23:54 -449.234680 0.2931 BFGS: 12 17:23:54 -449.272009 0.2724 BFGS: 13 17:23:54 -449.302876 0.2510 BFGS: 14 17:23:54 -449.327821 0.2386 BFGS: 15 17:23:54 -449.351994 0.2349 BFGS: 16 17:23:54 -449.370578 0.2190 BFGS: 17 17:23:54 -449.396671 0.2416 BFGS: 18 17:23:54 -449.426986 0.2339 BFGS: 19 17:23:54 -449.454877 0.2078 BFGS: 20 17:23:54 -449.484405 0.2423 BFGS: 21 17:23:54 -449.512874 0.2775 BFGS: 22 17:23:54 -449.542177 0.3076 BFGS: 23 17:23:54 -449.571784 0.3345 BFGS: 24 17:23:54 -449.601662 0.3595 BFGS: 25 17:23:54 -449.632298 0.3834 BFGS: 26 17:23:54 -449.664266 0.4053 BFGS: 27 17:23:54 -449.697785 0.4222 BFGS: 28 17:23:55 -449.731541 0.4304 BFGS: 29 17:23:55 -449.763810 0.4319 BFGS: 30 17:23:55 -449.794638 0.4276 BFGS: 31 17:23:55 -449.823789 0.4211 BFGS: 32 17:23:55 -449.852312 0.4060 BFGS: 33 17:23:55 -449.879021 0.3931 BFGS: 34 17:23:55 -449.905250 0.3776 BFGS: 35 17:23:55 -449.931041 0.3610 BFGS: 36 17:23:55 -449.956481 0.3410 BFGS: 37 17:23:55 -449.980505 0.3305 BFGS: 38 17:23:55 -450.004636 0.3326 BFGS: 39 17:23:55 -450.032303 0.3312 BFGS: 40 17:23:55 -450.058406 0.3293 BFGS: 41 17:23:55 -450.081989 0.3246 BFGS: 42 17:23:55 -450.106670 0.3186 BFGS: 43 17:23:55 -450.128048 0.3159 BFGS: 44 17:23:55 -450.152095 0.3051 BFGS: 45 17:23:55 -450.176024 0.2925 BFGS: 46 17:23:55 -450.202108 0.2759 BFGS: 47 17:23:55 -450.227438 0.2563 BFGS: 48 17:23:56 -450.255310 0.2403 BFGS: 49 17:23:56 -450.283018 0.2502 BFGS: 50 17:23:56 -450.313020 0.2594 BFGS: 51 17:23:56 -450.345597 0.2665 BFGS: 52 17:23:56 -450.373450 0.2718 BFGS: 53 17:23:56 -450.400554 0.2760 BFGS: 54 17:23:56 -450.432832 0.2759 BFGS: 55 17:23:56 -450.476863 0.3193 BFGS: 56 17:23:56 -450.543354 0.3591 BFGS: 57 17:23:56 -450.583426 0.3241 BFGS: 58 17:23:56 -450.614699 0.2698 BFGS: 59 17:23:56 -450.641087 0.2142 BFGS: 60 17:23:56 -450.663333 0.1878 BFGS: 61 17:23:56 -450.681339 0.1514 BFGS: 62 17:23:56 -450.691252 0.1264 BFGS: 63 17:23:56 -450.706160 0.1253 BFGS: 64 17:23:56 -450.713366 0.1233 BFGS: 65 17:23:57 -450.719394 0.1224 BFGS: 66 17:23:57 -450.723644 0.1241 BFGS: 67 17:23:57 -450.727578 0.1295 BFGS: 68 17:23:57 -450.730941 0.1373 BFGS: 69 17:23:57 -450.734617 0.1448 BFGS: 70 17:23:57 -450.738429 0.1489 BFGS: 71 17:23:57 -450.742946 0.1491 BFGS: 72 17:23:57 -450.746870 0.1466 BFGS: 73 17:23:58 -450.750371 0.1482 BFGS: 74 17:23:58 -450.754732 0.1507 BFGS: 75 17:23:58 -450.760676 0.1562 BFGS: 76 17:23:58 -450.767164 0.1622 BFGS: 77 17:23:58 -450.773871 0.1664 BFGS: 78 17:23:58 -450.780979 0.1682 BFGS: 79 17:23:58 -450.787841 0.1677 BFGS: 80 17:23:58 -450.794487 0.1655 BFGS: 81 17:23:58 -450.800922 0.1621 BFGS: 82 17:23:58 -450.807130 0.1580 BFGS: 83 17:23:58 -450.813113 0.1531 BFGS: 84 17:23:59 -450.818826 0.1477 BFGS: 85 17:23:59 -450.824222 0.1418 BFGS: 86 17:23:59 -450.829261 0.1354 BFGS: 87 17:23:59 -450.833924 0.1287 BFGS: 88 17:23:59 -450.838205 0.1217 BFGS: 89 17:23:59 -450.842141 0.1143 BFGS: 90 17:23:59 -450.845755 0.1068 BFGS: 91 17:23:59 -450.849074 0.0991 BFGS: 92 17:23:59 -450.852174 0.0913 BFGS: 93 17:23:59 -450.855172 0.0831 BFGS: 94 17:23:59 -450.858161 0.0746 BFGS: 95 17:23:59 -450.861171 0.0660 BFGS: 96 17:23:59 -450.864226 0.0589 BFGS: 97 17:23:59 -450.867350 0.0609 BFGS: 98 17:23:59 -450.870639 0.0615 BFGS: 99 17:23:59 -450.873744 0.0614 BFGS: 100 17:23:59 -450.876736 0.0611 BFGS: 101 17:23:59 -450.879083 0.0560 BFGS: 102 17:23:59 -450.882305 0.0593 BFGS: 103 17:23:59 -450.884880 0.0611 BFGS: 104 17:24:00 -450.887359 0.0548 BFGS: 105 17:24:00 -450.889629 0.0328 BFGS: 106 17:24:00 -450.890290 0.0160 BFGS: 107 17:24:00 -450.890711 0.0121 BFGS: 108 17:24:00 -450.890891 0.0127 BFGS: 109 17:24:00 -450.891029 0.0130 BFGS: 110 17:24:00 -450.891187 0.0136 BFGS: 111 17:24:00 -450.891492 0.0128 BFGS: 112 17:24:00 -450.891836 0.0099 BFGS: 113 17:24:00 -450.891979 0.0092 BFGS: 114 17:24:00 -450.892073 0.0100 BFGS: 115 17:24:00 -450.892109 0.0108 BFGS: 116 17:24:00 -450.892131 0.0110 BFGS: 117 17:24:00 -450.892153 0.0104 BFGS: 118 17:24:00 -450.892171 0.0085 BFGS: 119 17:24:00 -450.892187 0.0063 BFGS: 120 17:24:00 -450.892210 0.0035 BFGS: 121 17:24:00 -450.892227 0.0028 BFGS: 122 17:24:00 -450.892238 0.0020 BFGS: 123 17:24:00 -450.892245 0.0012 BFGS: 124 17:24:00 -450.892247 0.0006 BFGS: 125 17:24:00 -450.892248 0.0003 BFGS: 126 17:24:00 -450.892248 0.0002 BFGS: 127 17:24:01 -450.892248 0.0001 BFGS: 128 17:24:01 -450.892248 0.0000 BFGS: 129 17:24:01 -450.892248 0.0000 BFGS: 130 17:24:01 -450.892248 0.0000 BFGS: 131 17:24:01 -450.892248 0.0000 BFGS: 132 17:24:01 -450.892248 0.0000 BFGS: 133 17:24:01 -450.892248 0.0000 BFGS: 134 17:24:01 -450.892248 0.0000 BFGS: 135 17:24:01 -450.892248 0.0000 BFGS: 136 17:24:01 -450.892248 0.0000 BFGS: 137 17:24:01 -450.892248 0.0000 BFGS: 138 17:24:01 -450.892248 0.0000 BFGS: 139 17:24:01 -450.892248 0.0000 BFGS: 140 17:24:01 -450.892248 0.0000 BFGS: 141 17:24:01 -450.892248 0.0000 BFGS: 142 17:24:01 -450.892248 0.0000 BFGS: 143 17:24:01 -450.892248 0.0000 BFGS: 144 17:24:02 -450.892248 0.0000 BFGS: 145 17:24:02 -450.892248 0.0000 BFGS: 146 17:24:02 -450.892248 0.0000 Minimization converged after 146 steps. Maximum force component: 8.582129228194152e-09 eV/Angstrom Maximum stress component: 1.592017861308042e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.37582642e-33 2.31201211e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.32944291e-33 1.91501166e-01 9.50441826e-01] [2.54183845e-33 8.08498834e-01 9.50441826e-01] [3.08498834e-01 5.00000000e-01 4.50441826e-01] [6.91501166e-01 5.00000000e-01 4.50441826e-01] [5.00000000e-01 6.91501166e-01 5.49558174e-01] [5.00000000e-01 3.08498834e-01 5.49558174e-01] [1.91501166e-01 7.72357617e-33 4.95581738e-02] [8.08498834e-01 0.00000000e+00 4.95581738e-02] [7.86224943e-33 1.22176582e-01 8.55991712e-01] [4.05746509e-33 8.77823418e-01 8.55991712e-01] [3.77823418e-01 5.00000000e-01 3.55991712e-01] [6.22176582e-01 5.00000000e-01 3.55991712e-01] [5.00000000e-01 6.22176582e-01 6.44008288e-01] [5.00000000e-01 3.77823418e-01 6.44008288e-01] [1.22176582e-01 0.00000000e+00 1.44008288e-01] [8.77823418e-01 0.00000000e+00 1.44008288e-01] [0.00000000e+00 3.76848149e-01 5.34135349e-01] [0.00000000e+00 6.23151851e-01 5.34135349e-01] [1.23151851e-01 5.00000000e-01 3.41353489e-02] [8.76848149e-01 5.00000000e-01 3.41353489e-02] [5.00000000e-01 8.76848149e-01 9.65864651e-01] [5.00000000e-01 1.23151851e-01 9.65864651e-01] [3.76848149e-01 1.03878733e-32 4.65864651e-01] [6.23151851e-01 5.00156863e-33 4.65864651e-01] [0.00000000e+00 2.02115009e-01 6.05364774e-01] [1.56089801e-32 7.97884991e-01 6.05364774e-01] [2.97884991e-01 5.00000000e-01 1.05364774e-01] [7.02115009e-01 5.00000000e-01 1.05364774e-01] [5.00000000e-01 7.02115009e-01 8.94635226e-01] [5.00000000e-01 2.97884991e-01 8.94635226e-01] [2.02115009e-01 0.00000000e+00 3.94635226e-01] [7.97884991e-01 2.07757466e-33 3.94635226e-01] [0.00000000e+00 3.78929116e-01 6.65587912e-01] [2.78783371e-33 6.21070884e-01 6.65587912e-01] [1.21070884e-01 5.00000000e-01 1.65587912e-01] [8.78929116e-01 5.00000000e-01 1.65587912e-01] [5.00000000e-01 8.78929116e-01 8.34412088e-01] [5.00000000e-01 1.21070884e-01 8.34412088e-01] [3.78929116e-01 4.96309502e-33 3.34412088e-01] [6.21070884e-01 2.42383710e-33 3.34412088e-01] [1.80633147e-01 3.19745305e-01 4.74828020e-01] [8.19366853e-01 6.80254695e-01 4.74828020e-01] [1.80254695e-01 6.80633147e-01 9.74828020e-01] [8.19745305e-01 3.19366853e-01 9.74828020e-01] [3.19366853e-01 8.19745305e-01 2.51719801e-02] [6.80633147e-01 1.80254695e-01 2.51719801e-02] [3.19745305e-01 1.80633147e-01 5.25171980e-01] [6.80254695e-01 8.19366853e-01 5.25171980e-01] [3.19366853e-01 1.80254695e-01 2.51719801e-02] [6.80633147e-01 8.19745305e-01 2.51719801e-02] [3.19745305e-01 8.19366853e-01 5.25171980e-01] [6.80254695e-01 1.80633147e-01 5.25171980e-01] [1.80633147e-01 6.80254695e-01 4.74828020e-01] [8.19366853e-01 3.19745305e-01 4.74828020e-01] [1.80254695e-01 3.19366853e-01 9.74828020e-01] [8.19745305e-01 6.80633147e-01 9.74828020e-01] [2.22370316e-01 1.16867829e-01 6.10735566e-01] [7.77629684e-01 8.83132171e-01 6.10735566e-01] [3.83132171e-01 7.22370316e-01 1.10735566e-01] [6.16867829e-01 2.77629684e-01 1.10735566e-01] [2.77629684e-01 6.16867829e-01 8.89264434e-01] [7.22370316e-01 3.83132171e-01 8.89264434e-01] [1.16867829e-01 2.22370316e-01 3.89264434e-01] [8.83132171e-01 7.77629684e-01 3.89264434e-01] [2.77629684e-01 3.83132171e-01 8.89264434e-01] [7.22370316e-01 6.16867829e-01 8.89264434e-01] [1.16867829e-01 7.77629684e-01 3.89264434e-01] [8.83132171e-01 2.22370316e-01 3.89264434e-01] [2.22370316e-01 8.83132171e-01 6.10735566e-01] [7.77629684e-01 1.16867829e-01 6.10735566e-01] [3.83132171e-01 2.77629684e-01 1.10735566e-01] [6.16867829e-01 7.22370316e-01 1.10735566e-01] [3.35802455e-01 2.36258544e-01 6.83362469e-01] [6.64197545e-01 7.63741456e-01 6.83362469e-01] [2.63741456e-01 8.35802455e-01 1.83362469e-01] [7.36258544e-01 1.64197545e-01 1.83362469e-01] [1.64197545e-01 7.36258544e-01 8.16637531e-01] [8.35802455e-01 2.63741456e-01 8.16637531e-01] [2.36258544e-01 3.35802455e-01 3.16637531e-01] [7.63741456e-01 6.64197545e-01 3.16637531e-01] [1.64197545e-01 2.63741456e-01 8.16637531e-01] [8.35802455e-01 7.36258544e-01 8.16637531e-01] [2.36258544e-01 6.64197545e-01 3.16637531e-01] [7.63741456e-01 3.35802455e-01 3.16637531e-01] [3.35802455e-01 7.63741456e-01 6.83362469e-01] [6.64197545e-01 2.36258544e-01 6.83362469e-01] [2.63741456e-01 1.64197545e-01 1.83362469e-01] [7.36258544e-01 8.35802455e-01 1.83362469e-01] [1.80836774e-01 3.82044283e-01 7.26735966e-01] [8.19163226e-01 6.17955717e-01 7.26735966e-01] [1.17955717e-01 6.80836774e-01 2.26735966e-01] [8.82044283e-01 3.19163226e-01 2.26735966e-01] [3.19163226e-01 8.82044283e-01 7.73264034e-01] [6.80836774e-01 1.17955717e-01 7.73264034e-01] [3.82044283e-01 1.80836774e-01 2.73264034e-01] [6.17955717e-01 8.19163226e-01 2.73264034e-01] [3.19163226e-01 1.17955717e-01 7.73264034e-01] [6.80836774e-01 8.82044283e-01 7.73264034e-01] [3.82044283e-01 8.19163226e-01 2.73264034e-01] [6.17955717e-01 1.80836774e-01 2.73264034e-01] [1.80836774e-01 6.17955717e-01 7.26735966e-01] [8.19163226e-01 3.82044283e-01 7.26735966e-01] [1.17955717e-01 3.19163226e-01 2.26735966e-01] [8.82044283e-01 6.80836774e-01 2.26735966e-01]] cellpar = Cell([[10.011694791004192, -1.7711301939092142e-36, 5.61849193493996e-39], [-6.826021584396529e-37, 10.011694791004196, 3.733099033843615e-18], [-7.737950726702421e-38, 9.240450511456126e-18, 23.490737429181376]]) forces = [[-4.12850933e-68 4.93614663e-31 2.31636555e-30] [ 4.93614663e-31 -4.93614663e-31 -2.31636555e-30] [ 9.87229327e-31 3.78173390e-09 -1.76203922e-09] [ 4.93614663e-31 -3.78173390e-09 -1.76203922e-09] [-3.78173390e-09 -6.93125800e-28 -1.76203922e-09] [ 3.78173390e-09 -6.93125800e-28 -1.76203922e-09] [-2.46807332e-31 3.78173390e-09 1.76203922e-09] [ 7.40421995e-31 -3.78173390e-09 1.76203922e-09] [ 3.78173390e-09 6.93002397e-28 1.76203922e-09] [-3.78173390e-09 6.92817291e-28 1.76203922e-09] [-4.93614663e-31 -5.94432863e-09 -1.88209429e-10] [-4.04667211e-46 5.94432863e-09 -1.88209429e-10] [ 5.94432863e-09 -7.47138552e-29 -1.88209429e-10] [-5.94432863e-09 -7.40197096e-29 -1.88209429e-10] [-4.93614663e-31 -5.94432863e-09 1.88209429e-10] [ 2.46807332e-31 5.94432863e-09 1.88209429e-10] [-5.94432863e-09 7.35415204e-29 1.88209429e-10] [ 5.94432863e-09 7.40351350e-29 1.88209429e-10] [ 2.37475444e-46 -3.89767496e-09 8.58212923e-09] [-2.94015256e-46 3.89767496e-09 8.58212923e-09] [ 3.89767496e-09 3.37616213e-27 8.58212923e-09] [-3.89767496e-09 3.37616213e-27 8.58212923e-09] [ 2.46807332e-31 -3.89767496e-09 -8.58212923e-09] [-2.37475444e-46 3.89767496e-09 -8.58212923e-09] [-3.89767496e-09 -3.37591532e-27 -8.58212923e-09] [ 3.89767496e-09 -3.37591532e-27 -8.58212923e-09] [-2.45478100e-46 3.99089307e-09 -8.08213600e-09] [-1.97445865e-30 -3.99089307e-09 -8.08213600e-09] [-3.99089307e-09 -3.18219682e-27 -8.08213600e-09] [ 3.99089307e-09 -3.17874152e-27 -8.08213600e-09] [ 9.87229327e-31 3.99089307e-09 8.08213600e-09] [-6.78720162e-31 -3.99089307e-09 8.08213600e-09] [ 3.99089307e-09 3.18022236e-27 8.08213600e-09] [-3.99089307e-09 3.17923513e-27 8.08213600e-09] [ 1.97445865e-30 4.88547704e-10 1.65294690e-10] [ 3.27649292e-47 -4.88547704e-10 1.65294690e-10] [-4.88547704e-10 6.50212623e-29 1.65294690e-10] [ 4.88547704e-10 6.50212623e-29 1.65294690e-10] [-1.97445865e-30 4.88547704e-10 -1.65294690e-10] [ 3.38539049e-47 -4.88547704e-10 -1.65294690e-10] [ 4.88547704e-10 -6.50212623e-29 -1.65294690e-10] [-4.88547704e-10 -6.50212623e-29 -1.65294690e-10] [ 1.26107011e-09 -3.40139402e-09 -1.64654060e-09] [-1.26107011e-09 3.40139402e-09 -1.64654060e-09] [ 3.40139402e-09 1.26107011e-09 -1.64654060e-09] [-3.40139402e-09 -1.26107011e-09 -1.64654060e-09] [-1.26107011e-09 -3.40139402e-09 1.64654060e-09] [ 1.26107011e-09 3.40139402e-09 1.64654060e-09] [-3.40139402e-09 1.26107011e-09 1.64654060e-09] [ 3.40139402e-09 -1.26107011e-09 1.64654060e-09] [-1.26107011e-09 3.40139402e-09 1.64654060e-09] [ 1.26107011e-09 -3.40139402e-09 1.64654060e-09] [-3.40139402e-09 -1.26107011e-09 1.64654060e-09] [ 3.40139402e-09 1.26107011e-09 1.64654060e-09] [ 1.26107011e-09 3.40139402e-09 -1.64654060e-09] [-1.26107011e-09 -3.40139402e-09 -1.64654060e-09] [ 3.40139402e-09 -1.26107011e-09 -1.64654060e-09] [-3.40139402e-09 1.26107011e-09 -1.64654060e-09] [ 1.83613754e-09 -1.14518025e-09 1.58670995e-09] [-1.83613754e-09 1.14518025e-09 1.58670995e-09] [ 1.14518025e-09 1.83613754e-09 1.58670995e-09] [-1.14518025e-09 -1.83613754e-09 1.58670995e-09] [-1.83613754e-09 -1.14518025e-09 -1.58670995e-09] [ 1.83613754e-09 1.14518025e-09 -1.58670995e-09] [-1.14518025e-09 1.83613754e-09 -1.58670995e-09] [ 1.14518025e-09 -1.83613754e-09 -1.58670995e-09] [-1.83613754e-09 1.14518025e-09 -1.58670995e-09] [ 1.83613754e-09 -1.14518025e-09 -1.58670995e-09] [-1.14518025e-09 -1.83613754e-09 -1.58670995e-09] [ 1.14518025e-09 1.83613754e-09 -1.58670995e-09] [ 1.83613754e-09 1.14518025e-09 1.58670995e-09] [-1.83613754e-09 -1.14518025e-09 1.58670995e-09] [ 1.14518025e-09 -1.83613754e-09 1.58670995e-09] [-1.14518025e-09 1.83613754e-09 1.58670995e-09] [-1.81518134e-09 -1.31066112e-09 1.22495463e-09] [ 1.81518134e-09 1.31066112e-09 1.22495463e-09] [ 1.31066112e-09 -1.81518134e-09 1.22495463e-09] [-1.31066112e-09 1.81518134e-09 1.22495463e-09] [ 1.81518134e-09 -1.31066112e-09 -1.22495463e-09] [-1.81518134e-09 1.31066112e-09 -1.22495463e-09] [-1.31066112e-09 -1.81518134e-09 -1.22495463e-09] [ 1.31066112e-09 1.81518134e-09 -1.22495463e-09] [ 1.81518134e-09 1.31066112e-09 -1.22495463e-09] [-1.81518134e-09 -1.31066112e-09 -1.22495463e-09] [-1.31066112e-09 1.81518134e-09 -1.22495463e-09] [ 1.31066112e-09 -1.81518134e-09 -1.22495463e-09] [-1.81518134e-09 1.31066112e-09 1.22495463e-09] [ 1.81518134e-09 -1.31066112e-09 1.22495463e-09] [ 1.31066112e-09 1.81518134e-09 1.22495463e-09] [-1.31066112e-09 -1.81518134e-09 1.22495463e-09] [ 6.95279003e-10 -7.63551261e-10 1.15461471e-09] [-6.95279003e-10 7.63551261e-10 1.15461471e-09] [ 7.63551261e-10 6.95279003e-10 1.15461471e-09] [-7.63551261e-10 -6.95279003e-10 1.15461471e-09] [-6.95279003e-10 -7.63551261e-10 -1.15461471e-09] [ 6.95279003e-10 7.63551261e-10 -1.15461471e-09] [-7.63551261e-10 6.95279003e-10 -1.15461471e-09] [ 7.63551261e-10 -6.95279003e-10 -1.15461471e-09] [-6.95279003e-10 7.63551261e-10 -1.15461471e-09] [ 6.95279003e-10 -7.63551261e-10 -1.15461471e-09] [-7.63551261e-10 -6.95279003e-10 -1.15461471e-09] [ 7.63551261e-10 6.95279003e-10 -1.15461471e-09] [ 6.95279003e-10 7.63551261e-10 1.15461471e-09] [-6.95279003e-10 -7.63551261e-10 1.15461471e-09] [ 7.63551261e-10 -6.95279003e-10 1.15461471e-09] [-7.63551261e-10 6.95279003e-10 1.15461471e-09]] stress = [-1.59201786e-11 -1.59201786e-11 9.15961234e-12 -1.56966729e-27 -2.18547445e-49 2.54690824e-65] energy per atom = -4.253700450959337 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0