element(s): ['Mo', 'S'] AFLOW prototype label: A3B4_hR14_148_f_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.312171', '1.1887898', '0.22155979', '0.21357065', '0.40435064', '0.55047443', '0.39106956', '0.13147612', '0.73364809'] model name: SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S', 'S'] representative atom coordinates = [[0.16100919 0.9851146 0.38946524] [0. 0. 0.22155979] [0.31491683 0.28725514 0.41873126]] spacegroup = 148 cell = [[9.3122, 0, 0], [-4.6561, 8.0646017651215, 0], [0, 0, 11.0702]] ========================================= Step Time Energy fmax BFGS: 0 12:18:55 -183.003290 2.801525 BFGS: 1 12:18:55 -185.419851 2.429045 BFGS: 2 12:18:55 -189.494245 2.138864 BFGS: 3 12:18:56 -191.881638 1.792762 BFGS: 4 12:18:56 -193.866337 1.487644 BFGS: 5 12:18:56 -195.481565 1.223814 BFGS: 6 12:18:56 -196.753473 1.011221 BFGS: 7 12:18:57 -198.359305 0.835610 BFGS: 8 12:18:57 -198.894590 0.847900 BFGS: 9 12:18:57 -199.395922 0.791261 BFGS: 10 12:18:57 -200.291185 0.793340 BFGS: 11 12:18:58 -200.615773 0.683836 BFGS: 12 12:18:58 -200.911830 0.510649 BFGS: 13 12:18:58 -201.117960 0.491583 BFGS: 14 12:18:59 -201.196025 0.469315 BFGS: 15 12:18:59 -201.226951 0.449343 BFGS: 16 12:18:59 -201.242516 0.429445 BFGS: 17 12:18:59 -201.268953 0.386450 BFGS: 18 12:19:00 -201.302816 0.331998 BFGS: 19 12:19:00 -201.335024 0.289960 BFGS: 20 12:19:00 -201.367731 0.256744 BFGS: 21 12:19:01 -201.400994 0.234266 BFGS: 22 12:19:01 -201.434651 0.245337 BFGS: 23 12:19:01 -201.468564 0.255802 BFGS: 24 12:19:01 -201.502624 0.265939 BFGS: 25 12:19:02 -201.536748 0.273899 BFGS: 26 12:19:02 -201.570873 0.280052 BFGS: 27 12:19:02 -201.604947 0.284703 BFGS: 28 12:19:03 -201.638931 0.288108 BFGS: 29 12:19:03 -201.672791 0.290479 BFGS: 30 12:19:03 -201.706503 0.291995 BFGS: 31 12:19:03 -201.740047 0.292801 BFGS: 32 12:19:04 -201.773407 0.293017 BFGS: 33 12:19:04 -201.806570 0.292738 BFGS: 34 12:19:04 -201.839525 0.292041 BFGS: 35 12:19:04 -201.872262 0.290986 BFGS: 36 12:19:05 -201.904772 0.289620 BFGS: 37 12:19:05 -201.937046 0.287982 BFGS: 38 12:19:05 -201.969076 0.286103 BFGS: 39 12:19:05 -202.000853 0.284009 BFGS: 40 12:19:06 -202.032369 0.281723 BFGS: 41 12:19:06 -202.063615 0.279264 BFGS: 42 12:19:06 -202.094583 0.276651 BFGS: 43 12:19:07 -202.125267 0.273900 BFGS: 44 12:19:07 -202.155659 0.271026 BFGS: 45 12:19:07 -202.185753 0.268044 BFGS: 46 12:19:08 -202.215544 0.264966 BFGS: 47 12:19:08 -202.245028 0.261807 BFGS: 48 12:19:08 -202.274199 0.258577 BFGS: 49 12:19:08 -202.303054 0.255289 BFGS: 50 12:19:09 -202.331591 0.251953 BFGS: 51 12:19:09 -202.359807 0.248581 BFGS: 52 12:19:09 -202.387702 0.245181 BFGS: 53 12:19:09 -202.415275 0.241765 BFGS: 54 12:19:10 -202.442527 0.238341 BFGS: 55 12:19:10 -202.469460 0.234920 BFGS: 56 12:19:10 -202.496074 0.231508 BFGS: 57 12:19:11 -202.522375 0.228117 BFGS: 58 12:19:11 -202.548366 0.224753 BFGS: 59 12:19:11 -202.574052 0.221427 BFGS: 60 12:19:12 -202.599439 0.218144 BFGS: 61 12:19:12 -202.624536 0.214915 BFGS: 62 12:19:12 -202.649349 0.211747 BFGS: 63 12:19:12 -202.673888 0.208648 BFGS: 64 12:19:13 -202.698164 0.205628 BFGS: 65 12:19:13 -202.722189 0.202693 BFGS: 66 12:19:13 -202.745975 0.199854 BFGS: 67 12:19:13 -202.769537 0.197120 BFGS: 68 12:19:14 -202.792891 0.194535 BFGS: 69 12:19:14 -202.816055 0.193621 BFGS: 70 12:19:14 -202.839050 0.192898 BFGS: 71 12:19:14 -202.861897 0.192383 BFGS: 72 12:19:15 -202.884624 0.192096 BFGS: 73 12:19:15 -202.907259 0.192061 BFGS: 74 12:19:15 -202.929839 0.192307 BFGS: 75 12:19:16 -202.952405 0.192871 BFGS: 76 12:19:16 -202.975004 0.193799 BFGS: 77 12:19:16 -202.997754 0.195112 BFGS: 78 12:19:16 -203.020894 0.196755 BFGS: 79 12:19:17 -203.044684 0.198645 BFGS: 80 12:19:17 -203.069435 0.200738 BFGS: 81 12:19:17 -203.095547 0.203030 BFGS: 82 12:19:18 -203.123538 0.205584 BFGS: 83 12:19:18 -203.154114 0.208554 BFGS: 84 12:19:18 -203.188248 0.212224 BFGS: 85 12:19:19 -203.227315 0.217055 BFGS: 86 12:19:19 -203.273231 0.223688 BFGS: 87 12:19:19 -203.328551 0.232841 BFGS: 88 12:19:19 -203.396321 0.244976 BFGS: 89 12:19:20 -203.479350 0.259683 BFGS: 90 12:19:20 -203.579432 0.285617 BFGS: 91 12:19:20 -203.697570 0.327543 BFGS: 92 12:19:20 -203.833755 0.368537 BFGS: 93 12:19:21 -203.986269 0.406302 BFGS: 94 12:19:21 -204.150977 0.438144 BFGS: 95 12:19:21 -204.320907 0.461232 BFGS: 96 12:19:21 -204.477231 0.439819 BFGS: 97 12:19:22 -204.632328 0.447753 BFGS: 98 12:19:22 -204.760527 0.421057 BFGS: 99 12:19:22 -204.868392 0.396050 BFGS: 100 12:19:22 -204.955988 0.363971 BFGS: 101 12:19:23 -205.027632 0.332238 BFGS: 102 12:19:23 -205.086494 0.300347 BFGS: 103 12:19:23 -205.135496 0.270081 BFGS: 104 12:19:23 -205.176792 0.241500 BFGS: 105 12:19:24 -205.212070 0.215065 BFGS: 106 12:19:24 -205.242624 0.192905 BFGS: 107 12:19:24 -205.269495 0.186017 BFGS: 108 12:19:24 -205.293566 0.179939 BFGS: 109 12:19:25 -205.315459 0.174583 BFGS: 110 12:19:25 -205.335830 0.169617 BFGS: 111 12:19:25 -205.355126 0.164778 BFGS: 112 12:19:25 -205.373666 0.159834 BFGS: 113 12:19:26 -205.391630 0.154573 BFGS: 114 12:19:26 -205.409090 0.148871 BFGS: 115 12:19:26 -205.426044 0.142700 BFGS: 116 12:19:26 -205.442466 0.136097 BFGS: 117 12:19:26 -205.458319 0.129113 BFGS: 118 12:19:27 -205.473564 0.121798 BFGS: 119 12:19:27 -205.488159 0.114197 BFGS: 120 12:19:27 -205.502061 0.106347 BFGS: 121 12:19:27 -205.515228 0.098285 BFGS: 122 12:19:28 -205.527619 0.090041 BFGS: 123 12:19:28 -205.539195 0.083171 BFGS: 124 12:19:28 -205.549917 0.077380 BFGS: 125 12:19:28 -205.559750 0.070949 BFGS: 126 12:19:29 -205.568660 0.063927 BFGS: 127 12:19:29 -205.576616 0.056355 BFGS: 128 12:19:29 -205.583588 0.048263 BFGS: 129 12:19:30 -205.589548 0.039675 BFGS: 130 12:19:30 -205.594473 0.030604 BFGS: 131 12:19:30 -205.598338 0.021049 BFGS: 132 12:19:31 -205.601126 0.016184 BFGS: 133 12:19:31 -205.602822 0.016395 BFGS: 134 12:19:31 -205.603436 0.016277 BFGS: 135 12:19:31 -205.603505 0.015474 BFGS: 136 12:19:32 -205.605025 0.028956 BFGS: 137 12:19:32 -205.605945 0.031907 BFGS: 138 12:19:32 -205.607078 0.029117 BFGS: 139 12:19:33 -205.607507 0.014004 BFGS: 140 12:19:33 -205.607653 0.017605 BFGS: 141 12:19:33 -205.607710 0.014795 BFGS: 142 12:19:34 -205.607741 0.007762 BFGS: 143 12:19:34 -205.607753 0.002281 BFGS: 144 12:19:34 -205.607755 0.000531 BFGS: 145 12:19:34 -205.607755 0.000275 BFGS: 146 12:19:35 -205.607755 0.000165 BFGS: 147 12:19:35 -205.607755 0.000143 BFGS: 148 12:19:35 -205.607755 0.000140 BFGS: 149 12:19:35 -205.607755 0.000145 BFGS: 150 12:19:36 -205.607755 0.000147 BFGS: 151 12:19:36 -205.607755 0.000149 BFGS: 152 12:19:36 -205.607755 0.000150 BFGS: 153 12:19:37 -205.607755 0.000183 BFGS: 154 12:19:37 -205.607755 0.000317 BFGS: 155 12:19:37 -205.607755 0.000527 BFGS: 156 12:19:38 -205.607755 0.000842 BFGS: 157 12:19:38 -205.607756 0.001253 BFGS: 158 12:19:38 -205.607757 0.001597 BFGS: 159 12:19:39 -205.607759 0.001465 BFGS: 160 12:19:39 -205.607760 0.000741 BFGS: 161 12:19:39 -205.607760 0.000147 BFGS: 162 12:19:40 -205.607760 0.000003 BFGS: 163 12:19:40 -205.607760 0.000002 BFGS: 164 12:19:40 -205.607760 0.000000 BFGS: 165 12:19:40 -205.607760 0.000000 BFGS: 166 12:19:41 -205.607760 0.000000 Minimization converged after 166 steps. Maximum force component: 6.316006419752271e-09 eV/Angstrom Maximum stress component: 5.5876500086768216e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[9.37107923e-02 9.06289208e-01 4.06289207e-01] [9.37107925e-02 1.87421585e-01 4.06289207e-01] [8.12578415e-01 9.06289208e-01 4.06289207e-01] [7.60377459e-01 2.39622541e-01 7.39622541e-01] [7.60377459e-01 5.20754918e-01 7.39622541e-01] [4.79245082e-01 2.39622541e-01 7.39622541e-01] [4.27044126e-01 5.72955874e-01 7.29558741e-02] [4.27044126e-01 8.54088251e-01 7.29558741e-02] [1.45911749e-01 5.72955874e-01 7.29558741e-02] [9.06289208e-01 9.37107925e-02 5.93710793e-01] [9.06289208e-01 8.12578415e-01 5.93710793e-01] [1.87421585e-01 9.37107923e-02 5.93710793e-01] [5.72955874e-01 4.27044126e-01 9.27044126e-01] [5.72955874e-01 1.45911749e-01 9.27044126e-01] [8.54088251e-01 4.27044126e-01 9.27044126e-01] [2.39622541e-01 7.60377459e-01 2.60377459e-01] [2.39622541e-01 4.79245082e-01 2.60377459e-01] [5.20754918e-01 7.60377459e-01 2.60377459e-01] [1.35689396e-16 1.00000000e+00 2.72691915e-01] [6.66666667e-01 3.33333333e-01 6.06025248e-01] [3.33333333e-01 6.66666667e-01 9.39358581e-01] [1.35689396e-16 1.00000000e+00 7.27308085e-01] [6.66666667e-01 3.33333333e-01 6.06414185e-02] [3.33333333e-01 6.66666667e-01 3.93974752e-01] [3.03077447e-01 1.51538723e-01 4.24230638e-01] [8.48461277e-01 1.51538723e-01 4.24230638e-01] [8.48461277e-01 6.96922553e-01 4.24230638e-01] [9.69744113e-01 4.84872057e-01 7.57563972e-01] [5.15127943e-01 4.84872057e-01 7.57563972e-01] [5.15127943e-01 3.02558868e-02 7.57563972e-01] [6.36410780e-01 8.18205390e-01 9.08973050e-02] [1.81794610e-01 8.18205390e-01 9.08973050e-02] [1.81794610e-01 3.63589220e-01 9.08973050e-02] [6.96922553e-01 8.48461277e-01 5.75769362e-01] [1.51538723e-01 8.48461277e-01 5.75769362e-01] [1.51538723e-01 3.03077447e-01 5.75769362e-01] [3.63589220e-01 1.81794610e-01 9.09102695e-01] [8.18205390e-01 1.81794610e-01 9.09102695e-01] [8.18205390e-01 6.36410780e-01 9.09102695e-01] [3.02558868e-02 5.15127943e-01 2.42436028e-01] [4.84872057e-01 5.15127943e-01 2.42436028e-01] [4.84872057e-01 9.69744113e-01 2.42436028e-01]] cellpar = Cell([[10.38934312876603, -4.896982321085479e-12, 1.0003455982079172e-36], [-5.194671564378772, 8.997435078147133, 1.3875077577165047e-37], [-2.339938347679538e-36, -1.3694171573197276e-36, 12.724294701771504]]) forces = [[ 5.50323919e-09 3.10012296e-09 -1.05466176e-09] [-5.43640483e-09 3.21588346e-09 -1.05466176e-09] [-6.68343597e-11 -6.31600642e-09 -1.05466176e-09] [ 5.50323919e-09 3.10012296e-09 -1.05466176e-09] [-5.43640483e-09 3.21588346e-09 -1.05466176e-09] [-6.68343597e-11 -6.31600642e-09 -1.05466176e-09] [ 5.50323919e-09 3.10012296e-09 -1.05466176e-09] [-5.43640483e-09 3.21588346e-09 -1.05466176e-09] [-6.68343597e-11 -6.31600642e-09 -1.05466176e-09] [-5.50323919e-09 -3.10012296e-09 1.05466176e-09] [ 5.43640483e-09 -3.21588346e-09 1.05466176e-09] [ 6.68343597e-11 6.31600642e-09 1.05466176e-09] [-5.50323919e-09 -3.10012296e-09 1.05466176e-09] [ 5.43640483e-09 -3.21588346e-09 1.05466176e-09] [ 6.68343597e-11 6.31600642e-09 1.05466176e-09] [-5.50323919e-09 -3.10012296e-09 1.05466176e-09] [ 5.43640483e-09 -3.21588346e-09 1.05466176e-09] [ 6.68343597e-11 6.31600642e-09 1.05466176e-09] [-6.82978885e-31 3.94318043e-31 2.80673328e-09] [-6.82978885e-31 3.94318043e-31 2.80673328e-09] [-4.55319257e-31 2.14311150e-43 2.80673328e-09] [-4.55319257e-31 3.94318043e-31 -2.80673328e-09] [ 2.27659628e-31 -3.94318043e-31 -2.80673328e-09] [ 2.56117082e-31 3.45028288e-31 -2.80673328e-09] [ 2.87441031e-09 -1.87966512e-09 -3.99145640e-09] [ 1.90632587e-10 3.42914491e-09 -3.99145640e-09] [-3.06504290e-09 -1.54947979e-09 -3.99145640e-09] [ 2.87441031e-09 -1.87966512e-09 -3.99145640e-09] [ 1.90632587e-10 3.42914491e-09 -3.99145640e-09] [-3.06504290e-09 -1.54947979e-09 -3.99145640e-09] [ 2.87441031e-09 -1.87966512e-09 -3.99145640e-09] [ 1.90632587e-10 3.42914491e-09 -3.99145640e-09] [-3.06504290e-09 -1.54947979e-09 -3.99145640e-09] [-2.87441031e-09 1.87966512e-09 3.99145640e-09] [-1.90632587e-10 -3.42914491e-09 3.99145640e-09] [ 3.06504290e-09 1.54947979e-09 3.99145640e-09] [-2.87441031e-09 1.87966512e-09 3.99145640e-09] [-1.90632587e-10 -3.42914491e-09 3.99145640e-09] [ 3.06504290e-09 1.54947979e-09 3.99145640e-09] [-2.87441031e-09 1.87966512e-09 3.99145640e-09] [-1.90632587e-10 -3.42914491e-09 3.99145640e-09] [ 3.06504290e-09 1.54947979e-09 3.99145640e-09]] stress = [-5.58765001e-11 -5.58765001e-11 -3.39327803e-11 -2.29681882e-33 -3.97820689e-33 -1.05771433e-26] energy per atom = -4.895422865262834 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_hR14_148_f_cf, while relaxed is A3B4_cP14_221_f_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.