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 15:18:02 -725.843720 0.913656 BFGS: 1 15:18:02 -726.461931 0.559026 BFGS: 2 15:18:03 -726.854095 0.272361 BFGS: 3 15:18:03 -726.940909 0.238789 BFGS: 4 15:18:03 -727.075647 0.233740 BFGS: 5 15:18:03 -727.121902 0.234620 BFGS: 6 15:18:03 -727.173948 0.228730 BFGS: 7 15:18:03 -727.200093 0.221228 BFGS: 8 15:18:03 -727.218315 0.214202 BFGS: 9 15:18:03 -727.228883 0.210722 BFGS: 10 15:18:04 -727.239136 0.208290 BFGS: 11 15:18:04 -727.251230 0.205275 BFGS: 12 15:18:04 -727.266791 0.199726 BFGS: 13 15:18:04 -727.283782 0.190923 BFGS: 14 15:18:04 -727.299636 0.180045 BFGS: 15 15:18:04 -727.313522 0.169161 BFGS: 16 15:18:04 -727.326849 0.158731 BFGS: 17 15:18:04 -727.339884 0.149240 BFGS: 18 15:18:04 -727.351997 0.141322 BFGS: 19 15:18:04 -727.363981 0.134003 BFGS: 20 15:18:04 -727.376265 0.126368 BFGS: 21 15:18:04 -727.388744 0.118013 BFGS: 22 15:18:04 -727.401173 0.108896 BFGS: 23 15:18:04 -727.413125 0.099196 BFGS: 24 15:18:05 -727.424244 0.089110 BFGS: 25 15:18:05 -727.434323 0.078802 BFGS: 26 15:18:05 -727.443307 0.068405 BFGS: 27 15:18:05 -727.451275 0.067482 BFGS: 28 15:18:05 -727.458420 0.064811 BFGS: 29 15:18:05 -727.465071 0.056690 BFGS: 30 15:18:05 -727.470402 0.051760 BFGS: 31 15:18:06 -727.475247 0.050899 BFGS: 32 15:18:06 -727.478854 0.047648 BFGS: 33 15:18:06 -727.481548 0.040793 BFGS: 34 15:18:06 -727.484052 0.035781 BFGS: 35 15:18:06 -727.486224 0.033592 BFGS: 36 15:18:06 -727.487892 0.036452 BFGS: 37 15:18:07 -727.489234 0.031718 BFGS: 38 15:18:07 -727.490446 0.025527 BFGS: 39 15:18:07 -727.491431 0.024807 BFGS: 40 15:18:07 -727.492093 0.023771 BFGS: 41 15:18:08 -727.492522 0.023434 BFGS: 42 15:18:08 -727.492832 0.023988 BFGS: 43 15:18:08 -727.493061 0.025088 BFGS: 44 15:18:08 -727.493229 0.026106 BFGS: 45 15:18:08 -727.493383 0.026708 BFGS: 46 15:18:09 -727.493550 0.026737 BFGS: 47 15:18:09 -727.493710 0.026132 BFGS: 48 15:18:09 -727.493835 0.025272 BFGS: 49 15:18:09 -727.493928 0.024618 BFGS: 50 15:18:09 -727.494016 0.024270 BFGS: 51 15:18:09 -727.494114 0.024185 BFGS: 52 15:18:09 -727.494229 0.024235 BFGS: 53 15:18:10 -727.494374 0.024190 BFGS: 54 15:18:10 -727.494574 0.023748 BFGS: 55 15:18:10 -727.494848 0.022593 BFGS: 56 15:18:10 -727.495172 0.020693 BFGS: 57 15:18:10 -727.495497 0.018553 BFGS: 58 15:18:10 -727.495823 0.018044 BFGS: 59 15:18:11 -727.496221 0.020408 BFGS: 60 15:18:11 -727.496766 0.021470 BFGS: 61 15:18:11 -727.497423 0.023832 BFGS: 62 15:18:12 -727.498012 0.020042 BFGS: 63 15:18:12 -727.498403 0.012051 BFGS: 64 15:18:12 -727.498646 0.010364 BFGS: 65 15:18:12 -727.498825 0.009505 BFGS: 66 15:18:12 -727.498973 0.008320 BFGS: 67 15:18:13 -727.499099 0.008807 BFGS: 68 15:18:13 -727.499226 0.009994 BFGS: 69 15:18:13 -727.499372 0.010003 BFGS: 70 15:18:13 -727.499520 0.009183 BFGS: 71 15:18:13 -727.499631 0.006488 BFGS: 72 15:18:14 -727.499690 0.004805 BFGS: 73 15:18:14 -727.499720 0.003958 BFGS: 74 15:18:14 -727.499743 0.003652 BFGS: 75 15:18:14 -727.499766 0.003526 BFGS: 76 15:18:14 -727.499789 0.003810 BFGS: 77 15:18:14 -727.499807 0.003376 BFGS: 78 15:18:14 -727.499818 0.002064 BFGS: 79 15:18:15 -727.499823 0.001396 BFGS: 80 15:18:15 -727.499826 0.001052 BFGS: 81 15:18:15 -727.499828 0.001313 BFGS: 82 15:18:15 -727.499830 0.001076 BFGS: 83 15:18:15 -727.499831 0.000790 BFGS: 84 15:18:15 -727.499832 0.000834 BFGS: 85 15:18:15 -727.499833 0.000879 BFGS: 86 15:18:16 -727.499833 0.000905 BFGS: 87 15:18:16 -727.499833 0.000909 BFGS: 88 15:18:16 -727.499834 0.000886 BFGS: 89 15:18:16 -727.499834 0.000848 BFGS: 90 15:18:16 -727.499834 0.000816 BFGS: 91 15:18:16 -727.499835 0.000799 BFGS: 92 15:18:16 -727.499835 0.000798 BFGS: 93 15:18:17 -727.499835 0.000808 BFGS: 94 15:18:17 -727.499835 0.000817 BFGS: 95 15:18:17 -727.499835 0.000814 BFGS: 96 15:18:17 -727.499836 0.000797 BFGS: 97 15:18:17 -727.499836 0.000769 BFGS: 98 15:18:17 -727.499836 0.000739 BFGS: 99 15:18:17 -727.499836 0.000711 BFGS: 100 15:18:18 -727.499836 0.000691 BFGS: 101 15:18:18 -727.499837 0.000683 BFGS: 102 15:18:18 -727.499837 0.000682 BFGS: 103 15:18:18 -727.499837 0.000676 BFGS: 104 15:18:18 -727.499837 0.000653 BFGS: 105 15:18:18 -727.499838 0.000598 BFGS: 106 15:18:18 -727.499839 0.000609 BFGS: 107 15:18:19 -727.499839 0.000490 BFGS: 108 15:18:19 -727.499840 0.000354 BFGS: 109 15:18:19 -727.499840 0.000399 BFGS: 110 15:18:19 -727.499840 0.000446 BFGS: 111 15:18:19 -727.499840 0.000527 BFGS: 112 15:18:19 -727.499841 0.000616 BFGS: 113 15:18:19 -727.499841 0.000489 BFGS: 114 15:18:19 -727.499842 0.000300 BFGS: 115 15:18:20 -727.499842 0.000262 BFGS: 116 15:18:20 -727.499842 0.000374 BFGS: 117 15:18:20 -727.499842 0.000445 BFGS: 118 15:18:20 -727.499842 0.000353 BFGS: 119 15:18:20 -727.499843 0.000161 BFGS: 120 15:18:20 -727.499843 0.000124 BFGS: 121 15:18:20 -727.499843 0.000121 BFGS: 122 15:18:21 -727.499843 0.000118 BFGS: 123 15:18:21 -727.499843 0.000136 BFGS: 124 15:18:21 -727.499843 0.000110 BFGS: 125 15:18:21 -727.499843 0.000061 BFGS: 126 15:18:21 -727.499843 0.000054 BFGS: 127 15:18:21 -727.499843 0.000068 BFGS: 128 15:18:22 -727.499843 0.000077 BFGS: 129 15:18:22 -727.499843 0.000059 BFGS: 130 15:18:22 -727.499843 0.000031 BFGS: 131 15:18:22 -727.499843 0.000015 BFGS: 132 15:18:22 -727.499843 0.000009 BFGS: 133 15:18:22 -727.499843 0.000008 BFGS: 134 15:18:23 -727.499843 0.000008 BFGS: 135 15:18:23 -727.499843 0.000008 BFGS: 136 15:18:23 -727.499843 0.000006 BFGS: 137 15:18:23 -727.499843 0.000004 BFGS: 138 15:18:24 -727.499843 0.000004 BFGS: 139 15:18:24 -727.499843 0.000004 BFGS: 140 15:18:24 -727.499843 0.000004 BFGS: 141 15:18:25 -727.499843 0.000004 BFGS: 142 15:18:25 -727.499843 0.000004 BFGS: 143 15:18:25 -727.499843 0.000004 BFGS: 144 15:18:25 -727.499843 0.000004 BFGS: 145 15:18:26 -727.499843 0.000004 BFGS: 146 15:18:26 -727.499843 0.000004 BFGS: 147 15:18:26 -727.499843 0.000004 BFGS: 148 15:18:26 -727.499843 0.000004 BFGS: 149 15:18:26 -727.499843 0.000003 BFGS: 150 15:18:26 -727.499843 0.000003 BFGS: 151 15:18:27 -727.499843 0.000003 BFGS: 152 15:18:27 -727.499843 0.000003 BFGS: 153 15:18:27 -727.499843 0.000004 BFGS: 154 15:18:27 -727.499843 0.000005 BFGS: 155 15:18:28 -727.499843 0.000004 BFGS: 156 15:18:28 -727.499843 0.000002 BFGS: 157 15:18:28 -727.499843 0.000001 BFGS: 158 15:18:28 -727.499843 0.000001 BFGS: 159 15:18:28 -727.499843 0.000001 BFGS: 160 15:18:28 -727.499843 0.000001 BFGS: 161 15:18:29 -727.499843 0.000000 BFGS: 162 15:18:29 -727.499843 0.000000 BFGS: 163 15:18:29 -727.499843 0.000000 BFGS: 164 15:18:29 -727.499843 0.000000 BFGS: 165 15:18:29 -727.499843 0.000000 BFGS: 166 15:18:30 -727.499843 0.000000 BFGS: 167 15:18:30 -727.499843 0.000000 BFGS: 168 15:18:30 -727.499843 0.000000 BFGS: 169 15:18:30 -727.499843 0.000000 BFGS: 170 15:18:30 -727.499843 0.000000 BFGS: 171 15:18:30 -727.499843 0.000000 BFGS: 172 15:18:31 -727.499843 0.000000 BFGS: 173 15:18:31 -727.499843 0.000000 BFGS: 174 15:18:31 -727.499843 0.000000 BFGS: 175 15:18:31 -727.499843 0.000000 BFGS: 176 15:18:31 -727.499843 0.000000 BFGS: 177 15:18:32 -727.499843 0.000000 BFGS: 178 15:18:32 -727.499843 0.000000 BFGS: 179 15:18:32 -727.499843 0.000000 BFGS: 180 15:18:32 -727.499843 0.000000 BFGS: 181 15:18:33 -727.499843 0.000000 BFGS: 182 15:18:33 -727.499843 0.000000 BFGS: 183 15:18:33 -727.499843 0.000000 BFGS: 184 15:18:33 -727.499843 0.000000 BFGS: 185 15:18:34 -727.499843 0.000000 BFGS: 186 15:18:34 -727.499843 0.000000 BFGS: 187 15:18:35 -727.499843 0.000000 BFGS: 188 15:18:35 -727.499843 0.000000 Minimization converged after 188 steps. Maximum force component: 9.570739412795296e-09 eV/Angstrom Maximum stress component: 2.5822610905841597e-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 = [[0. 0.50104052 0.25 ] [0.5 0.00104052 0.25 ] [1. 0.49895948 0.75 ] [0.5 0.99895948 0.75 ] [0.31134331 0.96442629 0.60323522] [0.68865669 0.96442629 0.89676478] [0.81134331 0.46442629 0.60323522] [0.18865669 0.46442629 0.89676478] [0.68865669 0.03557371 0.39676478] [0.31134331 0.03557371 0.10323522] [0.18865669 0.53557371 0.39676478] [0.81134331 0.53557371 0.10323522] [0.1460044 0.06732035 0.79778078] [0.8539956 0.06732035 0.70221922] [0.6460044 0.56732035 0.79778078] [0.3539956 0.56732035 0.70221922] [0.8539956 0.93267965 0.20221922] [0.1460044 0.93267965 0.29778078] [0.3539956 0.43267965 0.20221922] [0.6460044 0.43267965 0.29778078] [0.14732152 0.93504299 0.67136053] [0.85267848 0.93504299 0.82863947] [0.64732152 0.43504299 0.67136053] [0.35267848 0.43504299 0.82863947] [0.85267848 0.06495701 0.32863947] [0.14732152 0.06495701 0.17136053] [0.35267848 0.56495701 0.32863947] [0.64732152 0.56495701 0.17136053] [0.09158782 0.95778809 0.49391234] [0.90841218 0.95778809 0.00608766] [0.59158782 0.45778809 0.49391234] [0.40841218 0.45778809 0.00608766] [0.90841218 0.04221191 0.50608766] [0.09158782 0.04221191 0.99391234] [0.40841218 0.54221191 0.50608766] [0.59158782 0.54221191 0.99391234] [0.60722425 0.32048019 0.80014514] [0.39277575 0.32048019 0.69985486] [0.10722425 0.82048019 0.80014514] [0.89277575 0.82048019 0.69985486] [0.39277575 0.67951981 0.19985486] [0.60722425 0.67951981 0.30014514] [0.89277575 0.17951981 0.19985486] [0.10722425 0.17951981 0.30014514] [0.53975711 0.25023478 0.68166381] [0.46024289 0.25023478 0.81833619] [0.03975711 0.75023478 0.68166381] [0.96024289 0.75023478 0.81833619] [0.46024289 0.74976522 0.31833619] [0.53975711 0.74976522 0.18166381] [0.96024289 0.24976522 0.31833619] [0.03975711 0.24976522 0.18166381] [0.77300892 0.13097355 0.64109628] [0.22699108 0.13097355 0.85890372] [0.27300892 0.63097355 0.64109628] [0.72699108 0.63097355 0.85890372] [0.22699108 0.86902645 0.35890372] [0.77300892 0.86902645 0.14109628] [0.72699108 0.36902645 0.35890372] [0.27300892 0.36902645 0.14109628] [0.25573897 0.76642544 0.75137822] [0.74426103 0.76642544 0.74862178] [0.75573897 0.26642544 0.75137822] [0.24426103 0.26642544 0.74862178] [0.74426103 0.23357456 0.24862178] [0.25573897 0.23357456 0.25137822] [0.24426103 0.73357456 0.24862178] [0.75573897 0.73357456 0.25137822] [0.67470789 0.22833846 0.87715577] [0.32529211 0.22833846 0.62284423] [0.17470789 0.72833846 0.87715577] [0.82529211 0.72833846 0.62284423] [0.32529211 0.77166154 0.12284423] [0.67470789 0.77166154 0.37715577] [0.82529211 0.27166154 0.12284423] [0.17470789 0.27166154 0.37715577] [0.69262889 0.09277056 0.76342667] [0.30737111 0.09277056 0.73657333] [0.19262889 0.59277056 0.76342667] [0.80737111 0.59277056 0.73657333] [0.30737111 0.90722944 0.23657333] [0.69262889 0.90722944 0.26342667] [0.80737111 0.40722944 0.23657333] [0.19262889 0.40722944 0.26342667] [0.55259432 0.10022075 0.60261826] [0.44740568 0.10022075 0.89738174] [0.05259432 0.60022075 0.60261826] [0.94740568 0.60022075 0.89738174] [0.44740568 0.89977925 0.39738174] [0.55259432 0.89977925 0.10261826] [0.94740568 0.39977925 0.39738174] [0.05259432 0.39977925 0.10261826] [0.23351443 0.88054931 0.59835446] [0.76648557 0.88054931 0.90164554] [0.73351443 0.38054931 0.59835446] [0.26648557 0.38054931 0.90164554] [0.76648557 0.11945069 0.40164554] [0.23351443 0.11945069 0.09835446] [0.26648557 0.61945069 0.40164554] [0.73351443 0.61945069 0.09835446] [0.53684888 0.74131531 0.81120989] [0.46315112 0.74131531 0.68879011] [0.03684888 0.24131531 0.81120989] [0.96315112 0.24131531 0.68879011] [0.46315112 0.25868469 0.18879011] [0.53684888 0.25868469 0.31120989] [0.96315112 0.75868469 0.18879011] [0.03684888 0.75868469 0.31120989] [0.47610031 0.65330966 0.49650558] [0.52389969 0.65330966 0.00349442] [0.97610031 0.15330966 0.49650558] [0.02389969 0.15330966 0.00349442] [0.52389969 0.34669034 0.50349442] [0.47610031 0.34669034 0.99650558] [0.02389969 0.84669034 0.50349442] [0.97610031 0.84669034 0.99650558] [0.60499448 0.67543576 0.67744729] [0.39500552 0.67543576 0.82255271] [0.10499448 0.17543576 0.67744729] [0.89500552 0.17543576 0.82255271] [0.39500552 0.32456424 0.32255271] [0.60499448 0.32456424 0.17744729] [0.89500552 0.82456424 0.32255271] [0.10499448 0.82456424 0.17744729] [0.56714476 0.61060829 0.4916449 ] [0.43285524 0.61060829 0.0083551 ] [0.06714476 0.11060829 0.4916449 ] [0.93285524 0.11060829 0.0083551 ] [0.43285524 0.38939171 0.5083551 ] [0.56714476 0.38939171 0.9916449 ] [0.93285524 0.88939171 0.5083551 ] [0.06714476 0.88939171 0.9916449 ] [0.44870195 0.8912189 0.64019444] [0.55129805 0.8912189 0.85980556] [0.94870195 0.3912189 0.64019444] [0.05129805 0.3912189 0.85980556] [0.55129805 0.1087811 0.35980556] [0.44870195 0.1087811 0.14019444] [0.05129805 0.6087811 0.35980556] [0.94870195 0.6087811 0.14019444] [0.66839746 0.78355346 0.62295943] [0.33160254 0.78355346 0.87704057] [0.16839746 0.28355346 0.62295943] [0.83160254 0.28355346 0.87704057] [0.33160254 0.21644654 0.37704057] [0.66839746 0.21644654 0.12295943] [0.83160254 0.71644654 0.37704057] [0.16839746 0.71644654 0.12295943] [0.63344211 0.90892489 0.73868905] [0.36655789 0.90892489 0.76131095] [0.13344211 0.40892489 0.73868905] [0.86655789 0.40892489 0.76131095] [0.36655789 0.09107511 0.26131095] [0.63344211 0.09107511 0.23868905] [0.86655789 0.59107511 0.26131095] [0.13344211 0.59107511 0.23868905] [0.63723494 0.03746061 0.60661385] [0.36276506 0.03746061 0.89338615] [0.13723494 0.53746061 0.60661385] [0.86276506 0.53746061 0.89338615] [0.36276506 0.96253939 0.39338615] [0.63723494 0.96253939 0.10661385] [0.86276506 0.46253939 0.39338615] [0.13723494 0.46253939 0.10661385]] cellpar = Cell([[25.569732333289018, -6.146954327449286e-21, 0.0014288181393798042], [-3.780132320488944e-21, 15.34212491778563, -5.07041611470793e-19], [0.7501246460705794, -3.301425442426229e-19, 9.93689835135038]]) forces = [[ 3.35343597e-30 -3.37703943e-09 1.11607857e-28] [ 8.32065700e-31 -3.37703943e-09 1.11607716e-28] [-3.35343597e-30 3.37703943e-09 -1.11607857e-28] [-1.09175468e-29 3.37703943e-09 -1.11608279e-28] [-3.07499669e-09 2.27274295e-09 -9.57690558e-10] [ 3.07499669e-09 2.27274295e-09 9.57690558e-10] [-3.07499669e-09 2.27274295e-09 -9.57690558e-10] [ 3.07499669e-09 2.27274295e-09 9.57690558e-10] [ 3.07499669e-09 -2.27274295e-09 9.57690558e-10] [-3.07499669e-09 -2.27274295e-09 -9.57690558e-10] [ 3.07499669e-09 -2.27274295e-09 9.57690558e-10] [-3.07499669e-09 -2.27274295e-09 -9.57690558e-10] [ 1.64896305e-09 -4.47033389e-09 4.34981801e-10] [-1.64896305e-09 -4.47033389e-09 -4.34981801e-10] [ 1.64896305e-09 -4.47033389e-09 4.34981801e-10] [-1.64896305e-09 -4.47033389e-09 -4.34981801e-10] [-1.64896305e-09 4.47033389e-09 -4.34981801e-10] [ 1.64896305e-09 4.47033389e-09 4.34981801e-10] [-1.64896305e-09 4.47033389e-09 -4.34981801e-10] [ 1.64896305e-09 4.47033389e-09 4.34981801e-10] [ 3.42517646e-09 -5.01766756e-09 8.73342815e-10] [-3.42517646e-09 -5.01766756e-09 -8.73342815e-10] [ 3.42517646e-09 -5.01766756e-09 8.73342815e-10] [-3.42517646e-09 -5.01766756e-09 -8.73342815e-10] [-3.42517646e-09 5.01766756e-09 -8.73342815e-10] [ 3.42517646e-09 5.01766756e-09 8.73342815e-10] [-3.42517646e-09 5.01766756e-09 -8.73342815e-10] [ 3.42517646e-09 5.01766756e-09 8.73342815e-10] [ 1.86177369e-10 -7.79136445e-09 7.96338589e-10] [-1.86177369e-10 -7.79136445e-09 -7.96338589e-10] [ 1.86177369e-10 -7.79136445e-09 7.96338589e-10] [-1.86177369e-10 -7.79136445e-09 -7.96338589e-10] [-1.86177369e-10 7.79136445e-09 -7.96338589e-10] [ 1.86177369e-10 7.79136445e-09 7.96338589e-10] [-1.86177369e-10 7.79136445e-09 -7.96338589e-10] [ 1.86177369e-10 7.79136445e-09 7.96338589e-10] [ 9.68760350e-10 -8.27303032e-10 2.22826270e-09] [-9.68760350e-10 -8.27303032e-10 -2.22826270e-09] [ 9.68760350e-10 -8.27303032e-10 2.22826270e-09] [-9.68760350e-10 -8.27303032e-10 -2.22826270e-09] [-9.68760350e-10 8.27303032e-10 -2.22826270e-09] [ 9.68760350e-10 8.27303032e-10 2.22826270e-09] [-9.68760350e-10 8.27303032e-10 -2.22826270e-09] [ 9.68760350e-10 8.27303032e-10 2.22826270e-09] [-2.05041955e-09 3.03571063e-09 -2.00437848e-09] [ 2.05041955e-09 3.03571063e-09 2.00437848e-09] [-2.05041955e-09 3.03571063e-09 -2.00437848e-09] [ 2.05041955e-09 3.03571063e-09 2.00437848e-09] [ 2.05041955e-09 -3.03571063e-09 2.00437848e-09] [-2.05041955e-09 -3.03571063e-09 -2.00437848e-09] [ 2.05041955e-09 -3.03571063e-09 2.00437848e-09] [-2.05041955e-09 -3.03571063e-09 -2.00437848e-09] [ 2.82595607e-09 9.60529095e-10 3.07550744e-09] [-2.82595607e-09 9.60529095e-10 -3.07550744e-09] [ 2.82595607e-09 9.60529095e-10 3.07550744e-09] [-2.82595607e-09 9.60529095e-10 -3.07550744e-09] [-2.82595607e-09 -9.60529095e-10 -3.07550744e-09] [ 2.82595607e-09 -9.60529095e-10 3.07550744e-09] [-2.82595607e-09 -9.60529095e-10 -3.07550744e-09] [ 2.82595607e-09 -9.60529095e-10 3.07550744e-09] [ 2.45374437e-09 2.24694147e-09 1.39736173e-10] [-2.45374437e-09 2.24694147e-09 -1.39736173e-10] [ 2.45374437e-09 2.24694147e-09 1.39736173e-10] [-2.45374437e-09 2.24694147e-09 -1.39736173e-10] [-2.45374437e-09 -2.24694147e-09 -1.39736173e-10] [ 2.45374437e-09 -2.24694147e-09 1.39736173e-10] [-2.45374437e-09 -2.24694147e-09 -1.39736173e-10] [ 2.45374437e-09 -2.24694147e-09 1.39736173e-10] [ 3.83582131e-09 1.62400749e-09 -3.22743017e-09] [-3.83582131e-09 1.62400749e-09 3.22743017e-09] [ 3.83582131e-09 1.62400749e-09 -3.22743017e-09] [-3.83582131e-09 1.62400749e-09 3.22743017e-09] [-3.83582131e-09 -1.62400749e-09 3.22743017e-09] [ 3.83582131e-09 -1.62400749e-09 -3.22743017e-09] [-3.83582131e-09 -1.62400749e-09 3.22743017e-09] [ 3.83582131e-09 -1.62400749e-09 -3.22743017e-09] [ 1.22818535e-09 1.06183344e-10 -3.02020755e-09] [-1.22818535e-09 1.06183344e-10 3.02020755e-09] [ 1.22818535e-09 1.06183344e-10 -3.02020755e-09] [-1.22818535e-09 1.06183344e-10 3.02020755e-09] [-1.22818535e-09 -1.06183344e-10 3.02020755e-09] [ 1.22818535e-09 -1.06183344e-10 -3.02020755e-09] [-1.22818535e-09 -1.06183344e-10 3.02020755e-09] [ 1.22818535e-09 -1.06183344e-10 -3.02020755e-09] [ 9.73669205e-10 1.40193947e-09 -1.05196005e-09] [-9.73669205e-10 1.40193947e-09 1.05196005e-09] [ 9.73669205e-10 1.40193947e-09 -1.05196005e-09] [-9.73669205e-10 1.40193947e-09 1.05196005e-09] [-9.73669205e-10 -1.40193947e-09 1.05196005e-09] [ 9.73669205e-10 -1.40193947e-09 -1.05196005e-09] [-9.73669205e-10 -1.40193947e-09 1.05196005e-09] [ 9.73669205e-10 -1.40193947e-09 -1.05196005e-09] [ 8.22177204e-10 -2.14999490e-09 -5.25884447e-09] [-8.22177204e-10 -2.14999490e-09 5.25884447e-09] [ 8.22177204e-10 -2.14999490e-09 -5.25884447e-09] [-8.22177204e-10 -2.14999490e-09 5.25884447e-09] [-8.22177204e-10 2.14999490e-09 5.25884447e-09] [ 8.22177204e-10 2.14999490e-09 -5.25884447e-09] [-8.22177204e-10 2.14999490e-09 5.25884447e-09] [ 8.22177204e-10 2.14999490e-09 -5.25884447e-09] [-3.79342431e-10 1.07501581e-09 -6.03869732e-11] [ 3.79342431e-10 1.07501581e-09 6.03869732e-11] [-3.79342431e-10 1.07501581e-09 -6.03869732e-11] [ 3.79342431e-10 1.07501581e-09 6.03869732e-11] [ 3.79342431e-10 -1.07501581e-09 6.03869732e-11] [-3.79342431e-10 -1.07501581e-09 -6.03869732e-11] [ 3.79342431e-10 -1.07501581e-09 6.03869732e-11] [-3.79342431e-10 -1.07501581e-09 -6.03869732e-11] [ 9.57073941e-09 1.05393275e-09 2.29073035e-09] [-9.57073941e-09 1.05393275e-09 -2.29073035e-09] [ 9.57073941e-09 1.05393275e-09 2.29073035e-09] [-9.57073941e-09 1.05393275e-09 -2.29073035e-09] [-9.57073941e-09 -1.05393275e-09 -2.29073035e-09] [ 9.57073941e-09 -1.05393275e-09 2.29073035e-09] [-9.57073941e-09 -1.05393275e-09 -2.29073035e-09] [ 9.57073941e-09 -1.05393275e-09 2.29073035e-09] [ 2.44271160e-09 -3.34673966e-09 3.06016705e-09] [-2.44271160e-09 -3.34673966e-09 -3.06016705e-09] [ 2.44271160e-09 -3.34673966e-09 3.06016705e-09] [-2.44271160e-09 -3.34673966e-09 -3.06016705e-09] [-2.44271160e-09 3.34673966e-09 -3.06016705e-09] [ 2.44271160e-09 3.34673966e-09 3.06016705e-09] [-2.44271160e-09 3.34673966e-09 -3.06016705e-09] [ 2.44271160e-09 3.34673966e-09 3.06016705e-09] [ 7.42312011e-09 -4.86834478e-09 2.11813437e-09] [-7.42312011e-09 -4.86834478e-09 -2.11813437e-09] [ 7.42312011e-09 -4.86834478e-09 2.11813437e-09] [-7.42312011e-09 -4.86834478e-09 -2.11813437e-09] [-7.42312011e-09 4.86834478e-09 -2.11813437e-09] [ 7.42312011e-09 4.86834478e-09 2.11813437e-09] [-7.42312011e-09 4.86834478e-09 -2.11813437e-09] [ 7.42312011e-09 4.86834478e-09 2.11813437e-09] [-1.60014432e-09 2.06082343e-09 1.54994940e-09] [ 1.60014432e-09 2.06082343e-09 -1.54994940e-09] [-1.60014432e-09 2.06082343e-09 1.54994940e-09] [ 1.60014432e-09 2.06082343e-09 -1.54994940e-09] [ 1.60014432e-09 -2.06082343e-09 -1.54994940e-09] [-1.60014432e-09 -2.06082343e-09 1.54994940e-09] [ 1.60014432e-09 -2.06082343e-09 -1.54994940e-09] [-1.60014432e-09 -2.06082343e-09 1.54994940e-09] [-4.19196843e-10 -1.43846303e-09 -3.55573743e-09] [ 4.19196843e-10 -1.43846303e-09 3.55573743e-09] [-4.19196843e-10 -1.43846303e-09 -3.55573743e-09] [ 4.19196843e-10 -1.43846303e-09 3.55573743e-09] [ 4.19196843e-10 1.43846303e-09 3.55573743e-09] [-4.19196843e-10 1.43846303e-09 -3.55573743e-09] [ 4.19196843e-10 1.43846303e-09 3.55573743e-09] [-4.19196843e-10 1.43846303e-09 -3.55573743e-09] [ 3.39976000e-09 -4.25473156e-10 7.84210910e-10] [-3.39976000e-09 -4.25473156e-10 -7.84210910e-10] [ 3.39976000e-09 -4.25473156e-10 7.84210910e-10] [-3.39976000e-09 -4.25473156e-10 -7.84210910e-10] [-3.39976000e-09 4.25473156e-10 -7.84210910e-10] [ 3.39976000e-09 4.25473156e-10 7.84210910e-10] [-3.39976000e-09 4.25473156e-10 -7.84210910e-10] [ 3.39976000e-09 4.25473156e-10 7.84210910e-10] [ 2.13961814e-10 -3.10424277e-09 -1.34396762e-09] [-2.13961814e-10 -3.10424277e-09 1.34396762e-09] [ 2.13961814e-10 -3.10424277e-09 -1.34396762e-09] [-2.13961814e-10 -3.10424277e-09 1.34396762e-09] [-2.13961814e-10 3.10424277e-09 1.34396762e-09] [ 2.13961814e-10 3.10424277e-09 -1.34396762e-09] [-2.13961814e-10 3.10424277e-09 1.34396762e-09] [ 2.13961814e-10 3.10424277e-09 -1.34396762e-09]] stress = [-7.71380553e-12 -1.25785078e-11 2.58226109e-11 -1.11717300e-33 -4.51184049e-12 -7.91713846e-34] energy per atom = -4.435974650451046 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0