element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 16:09:51 -725.843720 0.9137 BFGS: 1 16:09:52 -726.461931 0.5590 BFGS: 2 16:09:52 -726.854095 0.2724 BFGS: 3 16:09:53 -726.940909 0.2388 BFGS: 4 16:09:53 -727.075647 0.2337 BFGS: 5 16:09:53 -727.121902 0.2346 BFGS: 6 16:09:54 -727.173948 0.2287 BFGS: 7 16:09:54 -727.200093 0.2212 BFGS: 8 16:09:55 -727.218315 0.2142 BFGS: 9 16:09:56 -727.228883 0.2107 BFGS: 10 16:09:57 -727.239136 0.2083 BFGS: 11 16:09:57 -727.251230 0.2053 BFGS: 12 16:09:58 -727.266791 0.1997 BFGS: 13 16:09:59 -727.283782 0.1909 BFGS: 14 16:10:00 -727.299636 0.1800 BFGS: 15 16:10:00 -727.313522 0.1692 BFGS: 16 16:10:01 -727.326849 0.1587 BFGS: 17 16:10:02 -727.339884 0.1492 BFGS: 18 16:10:03 -727.351997 0.1413 BFGS: 19 16:10:04 -727.363981 0.1340 BFGS: 20 16:10:05 -727.376265 0.1264 BFGS: 21 16:10:06 -727.388744 0.1180 BFGS: 22 16:10:07 -727.401173 0.1089 BFGS: 23 16:10:07 -727.413125 0.0992 BFGS: 24 16:10:08 -727.424244 0.0891 BFGS: 25 16:10:08 -727.434323 0.0788 BFGS: 26 16:10:08 -727.443307 0.0684 BFGS: 27 16:10:09 -727.451275 0.0675 BFGS: 28 16:10:09 -727.458420 0.0648 BFGS: 29 16:10:11 -727.465071 0.0567 BFGS: 30 16:10:12 -727.470402 0.0518 BFGS: 31 16:10:13 -727.475247 0.0509 BFGS: 32 16:10:15 -727.478854 0.0476 BFGS: 33 16:10:15 -727.481548 0.0408 BFGS: 34 16:10:16 -727.484052 0.0358 BFGS: 35 16:10:16 -727.486224 0.0336 BFGS: 36 16:10:16 -727.487892 0.0365 BFGS: 37 16:10:17 -727.489234 0.0317 BFGS: 38 16:10:18 -727.490446 0.0255 BFGS: 39 16:10:19 -727.491431 0.0248 BFGS: 40 16:10:19 -727.492093 0.0238 BFGS: 41 16:10:20 -727.492522 0.0234 BFGS: 42 16:10:21 -727.492832 0.0240 BFGS: 43 16:10:22 -727.493061 0.0251 BFGS: 44 16:10:23 -727.493229 0.0261 BFGS: 45 16:10:23 -727.493383 0.0267 BFGS: 46 16:10:24 -727.493550 0.0267 BFGS: 47 16:10:25 -727.493710 0.0261 BFGS: 48 16:10:25 -727.493835 0.0253 BFGS: 49 16:10:26 -727.493928 0.0246 BFGS: 50 16:10:27 -727.494016 0.0243 BFGS: 51 16:10:28 -727.494114 0.0242 BFGS: 52 16:10:28 -727.494229 0.0242 BFGS: 53 16:10:29 -727.494374 0.0242 BFGS: 54 16:10:29 -727.494574 0.0237 BFGS: 55 16:10:30 -727.494848 0.0226 BFGS: 56 16:10:31 -727.495172 0.0207 BFGS: 57 16:10:31 -727.495497 0.0186 BFGS: 58 16:10:32 -727.495823 0.0180 BFGS: 59 16:10:32 -727.496221 0.0204 BFGS: 60 16:10:32 -727.496766 0.0215 BFGS: 61 16:10:33 -727.497423 0.0238 BFGS: 62 16:10:34 -727.498012 0.0200 BFGS: 63 16:10:34 -727.498403 0.0121 BFGS: 64 16:10:35 -727.498646 0.0104 BFGS: 65 16:10:36 -727.498825 0.0095 BFGS: 66 16:10:37 -727.498973 0.0083 BFGS: 67 16:10:37 -727.499099 0.0088 BFGS: 68 16:10:38 -727.499226 0.0100 BFGS: 69 16:10:39 -727.499372 0.0100 BFGS: 70 16:10:39 -727.499520 0.0092 BFGS: 71 16:10:40 -727.499631 0.0065 BFGS: 72 16:10:40 -727.499690 0.0048 BFGS: 73 16:10:40 -727.499720 0.0040 BFGS: 74 16:10:41 -727.499743 0.0037 BFGS: 75 16:10:41 -727.499766 0.0035 BFGS: 76 16:10:42 -727.499789 0.0038 BFGS: 77 16:10:42 -727.499807 0.0034 BFGS: 78 16:10:43 -727.499818 0.0021 BFGS: 79 16:10:43 -727.499823 0.0014 BFGS: 80 16:10:44 -727.499826 0.0011 BFGS: 81 16:10:45 -727.499828 0.0013 BFGS: 82 16:10:46 -727.499830 0.0011 BFGS: 83 16:10:46 -727.499831 0.0008 BFGS: 84 16:10:47 -727.499832 0.0008 BFGS: 85 16:10:48 -727.499833 0.0009 BFGS: 86 16:10:49 -727.499833 0.0009 BFGS: 87 16:10:49 -727.499833 0.0009 BFGS: 88 16:10:50 -727.499834 0.0009 BFGS: 89 16:10:51 -727.499834 0.0008 BFGS: 90 16:10:51 -727.499834 0.0008 BFGS: 91 16:10:52 -727.499835 0.0008 BFGS: 92 16:10:52 -727.499835 0.0008 BFGS: 93 16:10:53 -727.499835 0.0008 BFGS: 94 16:10:54 -727.499835 0.0008 BFGS: 95 16:10:54 -727.499835 0.0008 BFGS: 96 16:10:55 -727.499836 0.0008 BFGS: 97 16:10:56 -727.499836 0.0008 BFGS: 98 16:10:56 -727.499836 0.0007 BFGS: 99 16:10:57 -727.499836 0.0007 BFGS: 100 16:10:58 -727.499836 0.0007 BFGS: 101 16:10:58 -727.499837 0.0007 BFGS: 102 16:10:59 -727.499837 0.0007 BFGS: 103 16:10:59 -727.499837 0.0007 BFGS: 104 16:11:00 -727.499837 0.0007 BFGS: 105 16:11:01 -727.499838 0.0006 BFGS: 106 16:11:01 -727.499839 0.0006 BFGS: 107 16:11:02 -727.499839 0.0005 BFGS: 108 16:11:03 -727.499840 0.0004 BFGS: 109 16:11:03 -727.499840 0.0004 BFGS: 110 16:11:04 -727.499840 0.0004 BFGS: 111 16:11:04 -727.499840 0.0005 BFGS: 112 16:11:05 -727.499841 0.0006 BFGS: 113 16:11:06 -727.499841 0.0005 BFGS: 114 16:11:06 -727.499842 0.0003 BFGS: 115 16:11:07 -727.499842 0.0003 BFGS: 116 16:11:08 -727.499842 0.0004 BFGS: 117 16:11:08 -727.499842 0.0004 BFGS: 118 16:11:09 -727.499842 0.0004 BFGS: 119 16:11:09 -727.499843 0.0002 BFGS: 120 16:11:10 -727.499843 0.0001 BFGS: 121 16:11:10 -727.499843 0.0001 BFGS: 122 16:11:11 -727.499843 0.0001 BFGS: 123 16:11:11 -727.499843 0.0001 BFGS: 124 16:11:12 -727.499843 0.0001 BFGS: 125 16:11:12 -727.499843 0.0001 BFGS: 126 16:11:13 -727.499843 0.0001 BFGS: 127 16:11:13 -727.499843 0.0001 BFGS: 128 16:11:14 -727.499843 0.0001 BFGS: 129 16:11:14 -727.499843 0.0001 BFGS: 130 16:11:15 -727.499843 0.0000 BFGS: 131 16:11:15 -727.499843 0.0000 BFGS: 132 16:11:16 -727.499843 0.0000 BFGS: 133 16:11:16 -727.499843 0.0000 BFGS: 134 16:11:17 -727.499843 0.0000 BFGS: 135 16:11:17 -727.499843 0.0000 BFGS: 136 16:11:18 -727.499843 0.0000 BFGS: 137 16:11:18 -727.499843 0.0000 BFGS: 138 16:11:19 -727.499843 0.0000 BFGS: 139 16:11:19 -727.499843 0.0000 BFGS: 140 16:11:20 -727.499843 0.0000 BFGS: 141 16:11:20 -727.499843 0.0000 BFGS: 142 16:11:20 -727.499843 0.0000 BFGS: 143 16:11:21 -727.499843 0.0000 BFGS: 144 16:11:21 -727.499843 0.0000 BFGS: 145 16:11:21 -727.499843 0.0000 BFGS: 146 16:11:22 -727.499843 0.0000 BFGS: 147 16:11:22 -727.499843 0.0000 BFGS: 148 16:11:22 -727.499843 0.0000 BFGS: 149 16:11:22 -727.499843 0.0000 BFGS: 150 16:11:23 -727.499843 0.0000 BFGS: 151 16:11:23 -727.499843 0.0000 BFGS: 152 16:11:23 -727.499843 0.0000 BFGS: 153 16:11:24 -727.499843 0.0000 BFGS: 154 16:11:24 -727.499843 0.0000 BFGS: 155 16:11:24 -727.499843 0.0000 BFGS: 156 16:11:25 -727.499843 0.0000 BFGS: 157 16:11:25 -727.499843 0.0000 BFGS: 158 16:11:25 -727.499843 0.0000 BFGS: 159 16:11:26 -727.499843 0.0000 BFGS: 160 16:11:26 -727.499843 0.0000 BFGS: 161 16:11:26 -727.499843 0.0000 BFGS: 162 16:11:27 -727.499843 0.0000 BFGS: 163 16:11:27 -727.499843 0.0000 BFGS: 164 16:11:27 -727.499843 0.0000 BFGS: 165 16:11:28 -727.499843 0.0000 BFGS: 166 16:11:28 -727.499843 0.0000 BFGS: 167 16:11:28 -727.499843 0.0000 BFGS: 168 16:11:29 -727.499843 0.0000 BFGS: 169 16:11:29 -727.499843 0.0000 BFGS: 170 16:11:29 -727.499843 0.0000 BFGS: 171 16:11:29 -727.499843 0.0000 BFGS: 172 16:11:30 -727.499843 0.0000 BFGS: 173 16:11:30 -727.499843 0.0000 BFGS: 174 16:11:31 -727.499843 0.0000 BFGS: 175 16:11:31 -727.499843 0.0000 BFGS: 176 16:11:31 -727.499843 0.0000 BFGS: 177 16:11:31 -727.499843 0.0000 BFGS: 178 16:11:32 -727.499843 0.0000 BFGS: 179 16:11:32 -727.499843 0.0000 BFGS: 180 16:11:32 -727.499843 0.0000 BFGS: 181 16:11:32 -727.499843 0.0000 BFGS: 182 16:11:32 -727.499843 0.0000 BFGS: 183 16:11:32 -727.499843 0.0000 BFGS: 184 16:11:32 -727.499843 0.0000 BFGS: 185 16:11:32 -727.499843 0.0000 BFGS: 186 16:11:32 -727.499843 0.0000 BFGS: 187 16:11:32 -727.499843 0.0000 BFGS: 188 16:11:33 -727.499843 0.0000 Minimization converged after 188 steps. Maximum force component: 9.570755283780373e-09 eV/Angstrom Maximum stress component: 2.5822650095181827e-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', '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 = [[5.42771945e-18 5.01040517e-01 2.50000000e-01] [5.00000000e-01 1.04051745e-03 2.50000000e-01] [0.00000000e+00 4.98959483e-01 7.50000000e-01] [5.00000000e-01 9.98959483e-01 7.50000000e-01] [3.11343305e-01 9.64426286e-01 6.03235220e-01] [6.88656695e-01 9.64426286e-01 8.96764780e-01] [8.11343305e-01 4.64426286e-01 6.03235220e-01] [1.88656695e-01 4.64426286e-01 8.96764780e-01] [6.88656695e-01 3.55737145e-02 3.96764780e-01] [3.11343305e-01 3.55737145e-02 1.03235220e-01] [1.88656695e-01 5.35573714e-01 3.96764780e-01] [8.11343305e-01 5.35573714e-01 1.03235220e-01] [1.46004398e-01 6.73203452e-02 7.97780783e-01] [8.53995602e-01 6.73203452e-02 7.02219217e-01] [6.46004398e-01 5.67320345e-01 7.97780783e-01] [3.53995602e-01 5.67320345e-01 7.02219217e-01] [8.53995602e-01 9.32679655e-01 2.02219217e-01] [1.46004398e-01 9.32679655e-01 2.97780783e-01] [3.53995602e-01 4.32679655e-01 2.02219217e-01] [6.46004398e-01 4.32679655e-01 2.97780783e-01] [1.47321525e-01 9.35042990e-01 6.71360531e-01] [8.52678475e-01 9.35042990e-01 8.28639469e-01] [6.47321525e-01 4.35042990e-01 6.71360531e-01] [3.52678475e-01 4.35042990e-01 8.28639469e-01] [8.52678475e-01 6.49570097e-02 3.28639469e-01] [1.47321525e-01 6.49570097e-02 1.71360531e-01] [3.52678475e-01 5.64957010e-01 3.28639469e-01] [6.47321525e-01 5.64957010e-01 1.71360531e-01] [9.15878200e-02 9.57788092e-01 4.93912340e-01] [9.08412180e-01 9.57788092e-01 6.08765981e-03] [5.91587820e-01 4.57788092e-01 4.93912340e-01] [4.08412180e-01 4.57788092e-01 6.08765981e-03] [9.08412180e-01 4.22119077e-02 5.06087660e-01] [9.15878200e-02 4.22119077e-02 9.93912340e-01] [4.08412180e-01 5.42211908e-01 5.06087660e-01] [5.91587820e-01 5.42211908e-01 9.93912340e-01] [6.07224253e-01 3.20480193e-01 8.00145138e-01] [3.92775747e-01 3.20480193e-01 6.99854862e-01] [1.07224253e-01 8.20480193e-01 8.00145138e-01] [8.92775747e-01 8.20480193e-01 6.99854862e-01] [3.92775747e-01 6.79519807e-01 1.99854862e-01] [6.07224253e-01 6.79519807e-01 3.00145138e-01] [8.92775747e-01 1.79519807e-01 1.99854862e-01] [1.07224253e-01 1.79519807e-01 3.00145138e-01] [5.39757109e-01 2.50234781e-01 6.81663812e-01] [4.60242891e-01 2.50234781e-01 8.18336188e-01] [3.97571090e-02 7.50234781e-01 6.81663812e-01] [9.60242891e-01 7.50234781e-01 8.18336188e-01] [4.60242891e-01 7.49765219e-01 3.18336188e-01] [5.39757109e-01 7.49765219e-01 1.81663812e-01] [9.60242891e-01 2.49765219e-01 3.18336188e-01] [3.97571090e-02 2.49765219e-01 1.81663812e-01] [7.73008922e-01 1.30973547e-01 6.41096283e-01] [2.26991078e-01 1.30973547e-01 8.58903717e-01] [2.73008922e-01 6.30973547e-01 6.41096283e-01] [7.26991078e-01 6.30973547e-01 8.58903717e-01] [2.26991078e-01 8.69026453e-01 3.58903717e-01] [7.73008922e-01 8.69026453e-01 1.41096283e-01] [7.26991078e-01 3.69026453e-01 3.58903717e-01] [2.73008922e-01 3.69026453e-01 1.41096283e-01] [2.55738972e-01 7.66425437e-01 7.51378217e-01] [7.44261028e-01 7.66425437e-01 7.48621783e-01] [7.55738972e-01 2.66425437e-01 7.51378217e-01] [2.44261028e-01 2.66425437e-01 7.48621783e-01] [7.44261028e-01 2.33574563e-01 2.48621783e-01] [2.55738972e-01 2.33574563e-01 2.51378217e-01] [2.44261028e-01 7.33574563e-01 2.48621783e-01] [7.55738972e-01 7.33574563e-01 2.51378217e-01] [6.74707891e-01 2.28338461e-01 8.77155765e-01] [3.25292109e-01 2.28338461e-01 6.22844235e-01] [1.74707891e-01 7.28338461e-01 8.77155765e-01] [8.25292109e-01 7.28338461e-01 6.22844235e-01] [3.25292109e-01 7.71661539e-01 1.22844235e-01] [6.74707891e-01 7.71661539e-01 3.77155765e-01] [8.25292109e-01 2.71661539e-01 1.22844235e-01] [1.74707891e-01 2.71661539e-01 3.77155765e-01] [6.92628893e-01 9.27705639e-02 7.63426673e-01] [3.07371107e-01 9.27705639e-02 7.36573327e-01] [1.92628893e-01 5.92770564e-01 7.63426673e-01] [8.07371107e-01 5.92770564e-01 7.36573327e-01] [3.07371107e-01 9.07229436e-01 2.36573327e-01] [6.92628893e-01 9.07229436e-01 2.63426673e-01] [8.07371107e-01 4.07229436e-01 2.36573327e-01] [1.92628893e-01 4.07229436e-01 2.63426673e-01] [5.52594323e-01 1.00220747e-01 6.02618256e-01] [4.47405677e-01 1.00220747e-01 8.97381744e-01] [5.25943229e-02 6.00220747e-01 6.02618256e-01] [9.47405677e-01 6.00220747e-01 8.97381744e-01] [4.47405677e-01 8.99779253e-01 3.97381744e-01] [5.52594323e-01 8.99779253e-01 1.02618256e-01] [9.47405677e-01 3.99779253e-01 3.97381744e-01] [5.25943229e-02 3.99779253e-01 1.02618256e-01] [2.33514429e-01 8.80549306e-01 5.98354464e-01] [7.66485571e-01 8.80549306e-01 9.01645536e-01] [7.33514429e-01 3.80549306e-01 5.98354464e-01] [2.66485571e-01 3.80549306e-01 9.01645536e-01] [7.66485571e-01 1.19450694e-01 4.01645536e-01] [2.33514429e-01 1.19450694e-01 9.83544639e-02] [2.66485571e-01 6.19450694e-01 4.01645536e-01] [7.33514429e-01 6.19450694e-01 9.83544639e-02] [5.36848880e-01 7.41315306e-01 8.11209888e-01] [4.63151120e-01 7.41315306e-01 6.88790112e-01] [3.68488803e-02 2.41315306e-01 8.11209888e-01] [9.63151120e-01 2.41315306e-01 6.88790112e-01] [4.63151120e-01 2.58684694e-01 1.88790112e-01] [5.36848880e-01 2.58684694e-01 3.11209888e-01] [9.63151120e-01 7.58684694e-01 1.88790112e-01] [3.68488803e-02 7.58684694e-01 3.11209888e-01] [4.76100312e-01 6.53309663e-01 4.96505575e-01] [5.23899688e-01 6.53309663e-01 3.49442499e-03] [9.76100312e-01 1.53309663e-01 4.96505575e-01] [2.38996879e-02 1.53309663e-01 3.49442499e-03] [5.23899688e-01 3.46690337e-01 5.03494425e-01] [4.76100312e-01 3.46690337e-01 9.96505575e-01] [2.38996879e-02 8.46690337e-01 5.03494425e-01] [9.76100312e-01 8.46690337e-01 9.96505575e-01] [6.04994479e-01 6.75435765e-01 6.77447292e-01] [3.95005521e-01 6.75435765e-01 8.22552708e-01] [1.04994479e-01 1.75435765e-01 6.77447292e-01] [8.95005521e-01 1.75435765e-01 8.22552708e-01] [3.95005521e-01 3.24564235e-01 3.22552708e-01] [6.04994479e-01 3.24564235e-01 1.77447292e-01] [8.95005521e-01 8.24564235e-01 3.22552708e-01] [1.04994479e-01 8.24564235e-01 1.77447292e-01] [5.67144758e-01 6.10608290e-01 4.91644903e-01] [4.32855242e-01 6.10608290e-01 8.35509656e-03] [6.71447578e-02 1.10608290e-01 4.91644903e-01] [9.32855242e-01 1.10608290e-01 8.35509656e-03] [4.32855242e-01 3.89391710e-01 5.08355097e-01] [5.67144758e-01 3.89391710e-01 9.91644903e-01] [9.32855242e-01 8.89391710e-01 5.08355097e-01] [6.71447578e-02 8.89391710e-01 9.91644903e-01] [4.48701946e-01 8.91218896e-01 6.40194437e-01] [5.51298054e-01 8.91218896e-01 8.59805563e-01] [9.48701946e-01 3.91218896e-01 6.40194437e-01] [5.12980537e-02 3.91218896e-01 8.59805563e-01] [5.51298054e-01 1.08781104e-01 3.59805563e-01] [4.48701946e-01 1.08781104e-01 1.40194437e-01] [5.12980537e-02 6.08781104e-01 3.59805563e-01] [9.48701946e-01 6.08781104e-01 1.40194437e-01] [6.68397456e-01 7.83553462e-01 6.22959430e-01] [3.31602544e-01 7.83553462e-01 8.77040570e-01] [1.68397456e-01 2.83553462e-01 6.22959430e-01] [8.31602544e-01 2.83553462e-01 8.77040570e-01] [3.31602544e-01 2.16446538e-01 3.77040570e-01] [6.68397456e-01 2.16446538e-01 1.22959430e-01] [8.31602544e-01 7.16446538e-01 3.77040570e-01] [1.68397456e-01 7.16446538e-01 1.22959430e-01] [6.33442113e-01 9.08924894e-01 7.38689053e-01] [3.66557887e-01 9.08924894e-01 7.61310947e-01] [1.33442113e-01 4.08924894e-01 7.38689053e-01] [8.66557887e-01 4.08924894e-01 7.61310947e-01] [3.66557887e-01 9.10751062e-02 2.61310947e-01] [6.33442113e-01 9.10751062e-02 2.38689053e-01] [8.66557887e-01 5.91075106e-01 2.61310947e-01] [1.33442113e-01 5.91075106e-01 2.38689053e-01] [6.37234944e-01 3.74606121e-02 6.06613853e-01] [3.62765056e-01 3.74606121e-02 8.93386147e-01] [1.37234944e-01 5.37460612e-01 6.06613853e-01] [8.62765056e-01 5.37460612e-01 8.93386147e-01] [3.62765056e-01 9.62539388e-01 3.93386147e-01] [6.37234944e-01 9.62539388e-01 1.06613853e-01] [8.62765056e-01 4.62539388e-01 3.93386147e-01] [1.37234944e-01 4.62539388e-01 1.06613853e-01]] cellpar = Cell([[25.56973233328903, -2.470766688094023e-20, 0.001428818139489185], [-1.4880028592057676e-20, 15.342124917785629, -9.427963955731898e-19], [0.7501246460705355, -6.132227136725603e-19, 9.936898351350383]]) forces = [[ 4.53602113e-30 -3.37705090e-09 2.07524871e-28] [ 4.53602113e-30 -3.37705090e-09 2.07524871e-28] [-3.27533599e-30 3.37705090e-09 -2.07524801e-28] [-3.27533599e-30 3.37705090e-09 -2.07524801e-28] [-3.07506298e-09 2.27278237e-09 -9.57700063e-10] [ 3.07506298e-09 2.27278237e-09 9.57700063e-10] [-3.07506298e-09 2.27278237e-09 -9.57700063e-10] [ 3.07506298e-09 2.27278237e-09 9.57700063e-10] [ 3.07506298e-09 -2.27278237e-09 9.57700063e-10] [-3.07506298e-09 -2.27278237e-09 -9.57700063e-10] [ 3.07506298e-09 -2.27278237e-09 9.57700063e-10] [-3.07506298e-09 -2.27278237e-09 -9.57700063e-10] [ 1.64897048e-09 -4.47033287e-09 4.34975583e-10] [-1.64897048e-09 -4.47033287e-09 -4.34975583e-10] [ 1.64897048e-09 -4.47033287e-09 4.34975583e-10] [-1.64897048e-09 -4.47033287e-09 -4.34975583e-10] [-1.64897048e-09 4.47033287e-09 -4.34975583e-10] [ 1.64897048e-09 4.47033287e-09 4.34975583e-10] [-1.64897048e-09 4.47033287e-09 -4.34975583e-10] [ 1.64897048e-09 4.47033287e-09 4.34975583e-10] [ 3.42523622e-09 -5.01768467e-09 8.73341482e-10] [-3.42523622e-09 -5.01768467e-09 -8.73341482e-10] [ 3.42523622e-09 -5.01768467e-09 8.73341482e-10] [-3.42523622e-09 -5.01768467e-09 -8.73341482e-10] [-3.42523622e-09 5.01768467e-09 -8.73341482e-10] [ 3.42523622e-09 5.01768467e-09 8.73341482e-10] [-3.42523622e-09 5.01768467e-09 -8.73341482e-10] [ 3.42523622e-09 5.01768467e-09 8.73341482e-10] [ 1.86176595e-10 -7.79136476e-09 7.96301217e-10] [-1.86176595e-10 -7.79136476e-09 -7.96301217e-10] [ 1.86176595e-10 -7.79136476e-09 7.96301217e-10] [-1.86176595e-10 -7.79136476e-09 -7.96301217e-10] [-1.86176595e-10 7.79136476e-09 -7.96301217e-10] [ 1.86176595e-10 7.79136476e-09 7.96301217e-10] [-1.86176595e-10 7.79136476e-09 -7.96301217e-10] [ 1.86176595e-10 7.79136476e-09 7.96301217e-10] [ 9.68753425e-10 -8.27279384e-10 2.22828637e-09] [-9.68753425e-10 -8.27279384e-10 -2.22828637e-09] [ 9.68753425e-10 -8.27279384e-10 2.22828637e-09] [-9.68753425e-10 -8.27279384e-10 -2.22828637e-09] [-9.68753425e-10 8.27279384e-10 -2.22828637e-09] [ 9.68753425e-10 8.27279384e-10 2.22828637e-09] [-9.68753425e-10 8.27279384e-10 -2.22828637e-09] [ 9.68753425e-10 8.27279384e-10 2.22828637e-09] [-2.05050988e-09 3.03574574e-09 -2.00435038e-09] [ 2.05050988e-09 3.03574574e-09 2.00435038e-09] [-2.05050988e-09 3.03574574e-09 -2.00435038e-09] [ 2.05050988e-09 3.03574574e-09 2.00435038e-09] [ 2.05050988e-09 -3.03574574e-09 2.00435038e-09] [-2.05050988e-09 -3.03574574e-09 -2.00435038e-09] [ 2.05050988e-09 -3.03574574e-09 2.00435038e-09] [-2.05050988e-09 -3.03574574e-09 -2.00435038e-09] [ 2.82594672e-09 9.60485430e-10 3.07549274e-09] [-2.82594672e-09 9.60485430e-10 -3.07549274e-09] [ 2.82594672e-09 9.60485430e-10 3.07549274e-09] [-2.82594672e-09 9.60485430e-10 -3.07549274e-09] [-2.82594672e-09 -9.60485430e-10 -3.07549274e-09] [ 2.82594672e-09 -9.60485430e-10 3.07549274e-09] [-2.82594672e-09 -9.60485430e-10 -3.07549274e-09] [ 2.82594672e-09 -9.60485430e-10 3.07549274e-09] [ 2.45368792e-09 2.24692589e-09 1.39720363e-10] [-2.45368792e-09 2.24692589e-09 -1.39720363e-10] [ 2.45368792e-09 2.24692589e-09 1.39720363e-10] [-2.45368792e-09 2.24692589e-09 -1.39720363e-10] [-2.45368792e-09 -2.24692589e-09 -1.39720363e-10] [ 2.45368792e-09 -2.24692589e-09 1.39720363e-10] [-2.45368792e-09 -2.24692589e-09 -1.39720363e-10] [ 2.45368792e-09 -2.24692589e-09 1.39720363e-10] [ 3.83590135e-09 1.62401778e-09 -3.22741252e-09] [-3.83590135e-09 1.62401778e-09 3.22741252e-09] [ 3.83590135e-09 1.62401778e-09 -3.22741252e-09] [-3.83590135e-09 1.62401778e-09 3.22741252e-09] [-3.83590135e-09 -1.62401778e-09 3.22741252e-09] [ 3.83590135e-09 -1.62401778e-09 -3.22741252e-09] [-3.83590135e-09 -1.62401778e-09 3.22741252e-09] [ 3.83590135e-09 -1.62401778e-09 -3.22741252e-09] [ 1.22822480e-09 1.06181428e-10 -3.02020795e-09] [-1.22822480e-09 1.06181428e-10 3.02020795e-09] [ 1.22822480e-09 1.06181428e-10 -3.02020795e-09] [-1.22822480e-09 1.06181428e-10 3.02020795e-09] [-1.22822480e-09 -1.06181428e-10 3.02020795e-09] [ 1.22822480e-09 -1.06181428e-10 -3.02020795e-09] [-1.22822480e-09 -1.06181428e-10 3.02020795e-09] [ 1.22822480e-09 -1.06181428e-10 -3.02020795e-09] [ 9.73668971e-10 1.40194209e-09 -1.05195419e-09] [-9.73668971e-10 1.40194209e-09 1.05195419e-09] [ 9.73668971e-10 1.40194209e-09 -1.05195419e-09] [-9.73668971e-10 1.40194209e-09 1.05195419e-09] [-9.73668971e-10 -1.40194209e-09 1.05195419e-09] [ 9.73668971e-10 -1.40194209e-09 -1.05195419e-09] [-9.73668971e-10 -1.40194209e-09 1.05195419e-09] [ 9.73668971e-10 -1.40194209e-09 -1.05195419e-09] [ 8.22145745e-10 -2.15002683e-09 -5.25883877e-09] [-8.22145745e-10 -2.15002683e-09 5.25883877e-09] [ 8.22145745e-10 -2.15002683e-09 -5.25883877e-09] [-8.22145745e-10 -2.15002683e-09 5.25883877e-09] [-8.22145745e-10 2.15002683e-09 5.25883877e-09] [ 8.22145745e-10 2.15002683e-09 -5.25883877e-09] [-8.22145745e-10 2.15002683e-09 5.25883877e-09] [ 8.22145745e-10 2.15002683e-09 -5.25883877e-09] [-3.79512088e-10 1.07501580e-09 -6.04533715e-11] [ 3.79512088e-10 1.07501580e-09 6.04533715e-11] [-3.79512088e-10 1.07501580e-09 -6.04533715e-11] [ 3.79512088e-10 1.07501580e-09 6.04533715e-11] [ 3.79512088e-10 -1.07501580e-09 6.04533715e-11] [-3.79512088e-10 -1.07501580e-09 -6.04533715e-11] [ 3.79512088e-10 -1.07501580e-09 6.04533715e-11] [-3.79512088e-10 -1.07501580e-09 -6.04533715e-11] [ 9.57075528e-09 1.05386984e-09 2.29070270e-09] [-9.57075528e-09 1.05386984e-09 -2.29070270e-09] [ 9.57075528e-09 1.05386984e-09 2.29070270e-09] [-9.57075528e-09 1.05386984e-09 -2.29070270e-09] [-9.57075528e-09 -1.05386984e-09 -2.29070270e-09] [ 9.57075528e-09 -1.05386984e-09 2.29070270e-09] [-9.57075528e-09 -1.05386984e-09 -2.29070270e-09] [ 9.57075528e-09 -1.05386984e-09 2.29070270e-09] [ 2.44277028e-09 -3.34675248e-09 3.06016045e-09] [-2.44277028e-09 -3.34675248e-09 -3.06016045e-09] [ 2.44277028e-09 -3.34675248e-09 3.06016045e-09] [-2.44277028e-09 -3.34675248e-09 -3.06016045e-09] [-2.44277028e-09 3.34675248e-09 -3.06016045e-09] [ 2.44277028e-09 3.34675248e-09 3.06016045e-09] [-2.44277028e-09 3.34675248e-09 -3.06016045e-09] [ 2.44277028e-09 3.34675248e-09 3.06016045e-09] [ 7.42306329e-09 -4.86834880e-09 2.11814137e-09] [-7.42306329e-09 -4.86834880e-09 -2.11814137e-09] [ 7.42306329e-09 -4.86834880e-09 2.11814137e-09] [-7.42306329e-09 -4.86834880e-09 -2.11814137e-09] [-7.42306329e-09 4.86834880e-09 -2.11814137e-09] [ 7.42306329e-09 4.86834880e-09 2.11814137e-09] [-7.42306329e-09 4.86834880e-09 -2.11814137e-09] [ 7.42306329e-09 4.86834880e-09 2.11814137e-09] [-1.60020693e-09 2.06082283e-09 1.54996668e-09] [ 1.60020693e-09 2.06082283e-09 -1.54996668e-09] [-1.60020693e-09 2.06082283e-09 1.54996668e-09] [ 1.60020693e-09 2.06082283e-09 -1.54996668e-09] [ 1.60020693e-09 -2.06082283e-09 -1.54996668e-09] [-1.60020693e-09 -2.06082283e-09 1.54996668e-09] [ 1.60020693e-09 -2.06082283e-09 -1.54996668e-09] [-1.60020693e-09 -2.06082283e-09 1.54996668e-09] [-4.19242744e-10 -1.43848144e-09 -3.55576699e-09] [ 4.19242744e-10 -1.43848144e-09 3.55576699e-09] [-4.19242744e-10 -1.43848144e-09 -3.55576699e-09] [ 4.19242744e-10 -1.43848144e-09 3.55576699e-09] [ 4.19242744e-10 1.43848144e-09 3.55576699e-09] [-4.19242744e-10 1.43848144e-09 -3.55576699e-09] [ 4.19242744e-10 1.43848144e-09 3.55576699e-09] [-4.19242744e-10 1.43848144e-09 -3.55576699e-09] [ 3.39972915e-09 -4.25434007e-10 7.84207038e-10] [-3.39972915e-09 -4.25434007e-10 -7.84207038e-10] [ 3.39972915e-09 -4.25434007e-10 7.84207038e-10] [-3.39972915e-09 -4.25434007e-10 -7.84207038e-10] [-3.39972915e-09 4.25434007e-10 -7.84207038e-10] [ 3.39972915e-09 4.25434007e-10 7.84207038e-10] [-3.39972915e-09 4.25434007e-10 -7.84207038e-10] [ 3.39972915e-09 4.25434007e-10 7.84207038e-10] [ 2.13976141e-10 -3.10427441e-09 -1.34399506e-09] [-2.13976141e-10 -3.10427441e-09 1.34399506e-09] [ 2.13976141e-10 -3.10427441e-09 -1.34399506e-09] [-2.13976141e-10 -3.10427441e-09 1.34399506e-09] [-2.13976141e-10 3.10427441e-09 1.34399506e-09] [ 2.13976141e-10 3.10427441e-09 -1.34399506e-09] [-2.13976141e-10 3.10427441e-09 1.34399506e-09] [ 2.13976141e-10 3.10427441e-09 -1.34399506e-09]] stress = [-7.71335349e-12 -1.25786413e-11 2.58226501e-11 -4.39798858e-33 -4.51222418e-12 -3.11600184e-33] energy per atom = -4.435974650451044 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0