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 16:06:51 -183.003290 2.8015 BFGS: 1 16:06:51 -185.419851 2.4290 BFGS: 2 16:06:51 -189.494245 2.1389 BFGS: 3 16:06:51 -191.881638 1.7928 BFGS: 4 16:06:51 -193.866337 1.4876 BFGS: 5 16:06:51 -195.481565 1.2238 BFGS: 6 16:06:51 -196.753473 1.0112 BFGS: 7 16:06:51 -198.359305 0.8356 BFGS: 8 16:06:51 -198.894590 0.8479 BFGS: 9 16:06:51 -199.395922 0.7913 BFGS: 10 16:06:51 -200.291185 0.7933 BFGS: 11 16:06:51 -200.615773 0.6838 BFGS: 12 16:06:51 -200.911830 0.5106 BFGS: 13 16:06:51 -201.117960 0.4916 BFGS: 14 16:06:51 -201.196025 0.4693 BFGS: 15 16:06:51 -201.226951 0.4493 BFGS: 16 16:06:51 -201.242516 0.4294 BFGS: 17 16:06:51 -201.268953 0.3865 BFGS: 18 16:06:51 -201.302816 0.3320 BFGS: 19 16:06:51 -201.335024 0.2900 BFGS: 20 16:06:52 -201.367731 0.2567 BFGS: 21 16:06:53 -201.400994 0.2343 BFGS: 22 16:06:54 -201.434651 0.2453 BFGS: 23 16:06:54 -201.468564 0.2558 BFGS: 24 16:06:55 -201.502624 0.2659 BFGS: 25 16:06:56 -201.536748 0.2739 BFGS: 26 16:06:56 -201.570873 0.2801 BFGS: 27 16:06:56 -201.604947 0.2847 BFGS: 28 16:06:57 -201.638931 0.2881 BFGS: 29 16:06:57 -201.672791 0.2905 BFGS: 30 16:06:58 -201.706503 0.2920 BFGS: 31 16:06:58 -201.740047 0.2928 BFGS: 32 16:06:58 -201.773407 0.2930 BFGS: 33 16:06:58 -201.806570 0.2927 BFGS: 34 16:06:58 -201.839525 0.2920 BFGS: 35 16:06:58 -201.872262 0.2910 BFGS: 36 16:06:59 -201.904772 0.2896 BFGS: 37 16:06:59 -201.937046 0.2880 BFGS: 38 16:06:59 -201.969076 0.2861 BFGS: 39 16:07:00 -202.000853 0.2840 BFGS: 40 16:07:00 -202.032369 0.2817 BFGS: 41 16:07:01 -202.063615 0.2793 BFGS: 42 16:07:02 -202.094583 0.2767 BFGS: 43 16:07:02 -202.125267 0.2739 BFGS: 44 16:07:03 -202.155659 0.2710 BFGS: 45 16:07:04 -202.185753 0.2680 BFGS: 46 16:07:05 -202.215544 0.2650 BFGS: 47 16:07:05 -202.245028 0.2618 BFGS: 48 16:07:06 -202.274199 0.2586 BFGS: 49 16:07:07 -202.303054 0.2553 BFGS: 50 16:07:08 -202.331591 0.2520 BFGS: 51 16:07:09 -202.359807 0.2486 BFGS: 52 16:07:10 -202.387702 0.2452 BFGS: 53 16:07:12 -202.415275 0.2418 BFGS: 54 16:07:13 -202.442527 0.2383 BFGS: 55 16:07:13 -202.469460 0.2349 BFGS: 56 16:07:15 -202.496074 0.2315 BFGS: 57 16:07:15 -202.522375 0.2281 BFGS: 58 16:07:17 -202.548366 0.2248 BFGS: 59 16:07:17 -202.574052 0.2214 BFGS: 60 16:07:18 -202.599439 0.2181 BFGS: 61 16:07:19 -202.624536 0.2149 BFGS: 62 16:07:20 -202.649349 0.2117 BFGS: 63 16:07:22 -202.673888 0.2086 BFGS: 64 16:07:23 -202.698164 0.2056 BFGS: 65 16:07:24 -202.722189 0.2027 BFGS: 66 16:07:25 -202.745975 0.1999 BFGS: 67 16:07:26 -202.769537 0.1971 BFGS: 68 16:07:27 -202.792891 0.1945 BFGS: 69 16:07:28 -202.816055 0.1936 BFGS: 70 16:07:29 -202.839050 0.1929 BFGS: 71 16:07:29 -202.861897 0.1924 BFGS: 72 16:07:29 -202.884624 0.1921 BFGS: 73 16:07:29 -202.907259 0.1921 BFGS: 74 16:07:29 -202.929839 0.1923 BFGS: 75 16:07:29 -202.952405 0.1929 BFGS: 76 16:07:29 -202.975004 0.1938 BFGS: 77 16:07:29 -202.997754 0.1951 BFGS: 78 16:07:29 -203.020894 0.1968 BFGS: 79 16:07:29 -203.044684 0.1986 BFGS: 80 16:07:29 -203.069435 0.2007 BFGS: 81 16:07:29 -203.095547 0.2030 BFGS: 82 16:07:29 -203.123538 0.2056 BFGS: 83 16:07:30 -203.154114 0.2086 BFGS: 84 16:07:30 -203.188248 0.2122 BFGS: 85 16:07:30 -203.227315 0.2171 BFGS: 86 16:07:30 -203.273231 0.2237 BFGS: 87 16:07:30 -203.328551 0.2328 BFGS: 88 16:07:30 -203.396321 0.2450 BFGS: 89 16:07:31 -203.479350 0.2597 BFGS: 90 16:07:31 -203.579432 0.2856 BFGS: 91 16:07:32 -203.697570 0.3275 BFGS: 92 16:07:32 -203.833755 0.3685 BFGS: 93 16:07:32 -203.986269 0.4063 BFGS: 94 16:07:32 -204.150977 0.4381 BFGS: 95 16:07:33 -204.320907 0.4612 BFGS: 96 16:07:33 -204.477231 0.4398 BFGS: 97 16:07:34 -204.632328 0.4478 BFGS: 98 16:07:34 -204.760527 0.4211 BFGS: 99 16:07:35 -204.868392 0.3961 BFGS: 100 16:07:36 -204.955988 0.3640 BFGS: 101 16:07:36 -205.027632 0.3322 BFGS: 102 16:07:37 -205.086494 0.3003 BFGS: 103 16:07:38 -205.135496 0.2701 BFGS: 104 16:07:38 -205.176792 0.2415 BFGS: 105 16:07:38 -205.212070 0.2151 BFGS: 106 16:07:38 -205.242624 0.1929 BFGS: 107 16:07:38 -205.269495 0.1860 BFGS: 108 16:07:38 -205.293566 0.1799 BFGS: 109 16:07:38 -205.315459 0.1746 BFGS: 110 16:07:38 -205.335830 0.1696 BFGS: 111 16:07:38 -205.355126 0.1648 BFGS: 112 16:07:38 -205.373666 0.1598 BFGS: 113 16:07:39 -205.391630 0.1546 BFGS: 114 16:07:39 -205.409090 0.1489 BFGS: 115 16:07:40 -205.426044 0.1427 BFGS: 116 16:07:40 -205.442466 0.1361 BFGS: 117 16:07:41 -205.458319 0.1291 BFGS: 118 16:07:41 -205.473564 0.1218 BFGS: 119 16:07:42 -205.488159 0.1142 BFGS: 120 16:07:42 -205.502061 0.1063 BFGS: 121 16:07:42 -205.515228 0.0983 BFGS: 122 16:07:43 -205.527619 0.0900 BFGS: 123 16:07:43 -205.539195 0.0832 BFGS: 124 16:07:43 -205.549917 0.0774 BFGS: 125 16:07:44 -205.559750 0.0709 BFGS: 126 16:07:44 -205.568660 0.0639 BFGS: 127 16:07:45 -205.576616 0.0564 BFGS: 128 16:07:45 -205.583588 0.0483 BFGS: 129 16:07:45 -205.589548 0.0397 BFGS: 130 16:07:46 -205.594473 0.0306 BFGS: 131 16:07:46 -205.598338 0.0210 BFGS: 132 16:07:46 -205.601126 0.0162 BFGS: 133 16:07:46 -205.602822 0.0164 BFGS: 134 16:07:46 -205.603436 0.0163 BFGS: 135 16:07:47 -205.603505 0.0155 BFGS: 136 16:07:47 -205.605025 0.0290 BFGS: 137 16:07:47 -205.605945 0.0319 BFGS: 138 16:07:48 -205.607078 0.0291 BFGS: 139 16:07:48 -205.607507 0.0140 BFGS: 140 16:07:48 -205.607653 0.0176 BFGS: 141 16:07:49 -205.607710 0.0148 BFGS: 142 16:07:49 -205.607741 0.0078 BFGS: 143 16:07:49 -205.607753 0.0023 BFGS: 144 16:07:49 -205.607755 0.0005 BFGS: 145 16:07:50 -205.607755 0.0003 BFGS: 146 16:07:50 -205.607755 0.0002 BFGS: 147 16:07:50 -205.607755 0.0001 BFGS: 148 16:07:50 -205.607755 0.0001 BFGS: 149 16:07:50 -205.607755 0.0001 BFGS: 150 16:07:51 -205.607755 0.0001 BFGS: 151 16:07:51 -205.607755 0.0001 BFGS: 152 16:07:51 -205.607755 0.0002 BFGS: 153 16:07:51 -205.607755 0.0002 BFGS: 154 16:07:51 -205.607755 0.0003 BFGS: 155 16:07:51 -205.607755 0.0005 BFGS: 156 16:07:52 -205.607755 0.0008 BFGS: 157 16:07:52 -205.607756 0.0013 BFGS: 158 16:07:52 -205.607757 0.0016 BFGS: 159 16:07:52 -205.607759 0.0015 BFGS: 160 16:07:53 -205.607760 0.0007 BFGS: 161 16:07:53 -205.607760 0.0001 BFGS: 162 16:07:53 -205.607760 0.0000 BFGS: 163 16:07:54 -205.607760 0.0000 BFGS: 164 16:07:54 -205.607760 0.0000 BFGS: 165 16:07:54 -205.607760 0.0000 BFGS: 166 16:07:55 -205.607760 0.0000 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.