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: Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004 ==== 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 14:32:22 -735.448629 0.603925 BFGS: 1 14:32:24 -735.596941 0.449040 BFGS: 2 14:32:26 -735.745967 0.218143 BFGS: 3 14:32:28 -735.770172 0.235295 BFGS: 4 14:32:29 -735.851720 0.213475 BFGS: 5 14:32:31 -735.875838 0.190885 BFGS: 6 14:32:32 -735.895921 0.185716 BFGS: 7 14:32:34 -735.908472 0.185307 BFGS: 8 14:32:36 -735.919334 0.187503 BFGS: 9 14:32:37 -735.926569 0.189500 BFGS: 10 14:32:39 -735.933915 0.189747 BFGS: 11 14:32:41 -735.943291 0.186690 BFGS: 12 14:32:42 -735.956177 0.178536 BFGS: 13 14:32:45 -735.970893 0.166698 BFGS: 14 14:32:46 -735.985489 0.154857 BFGS: 15 14:32:48 -735.999804 0.144087 BFGS: 16 14:32:50 -736.013211 0.134758 BFGS: 17 14:32:51 -736.025238 0.126825 BFGS: 18 14:32:53 -736.035743 0.120037 BFGS: 19 14:32:54 -736.045073 0.113988 BFGS: 20 14:32:56 -736.054230 0.108003 BFGS: 21 14:32:58 -736.063621 0.101829 BFGS: 22 14:33:00 -736.074157 0.093511 BFGS: 23 14:33:02 -736.082777 0.084686 BFGS: 24 14:33:04 -736.089946 0.075689 BFGS: 25 14:33:06 -736.096360 0.067108 BFGS: 26 14:33:07 -736.103168 0.065653 BFGS: 27 14:33:10 -736.110111 0.063165 BFGS: 28 14:33:12 -736.117110 0.061186 BFGS: 29 14:33:14 -736.122929 0.054609 BFGS: 30 14:33:15 -736.126767 0.046996 BFGS: 31 14:33:17 -736.130071 0.047503 BFGS: 32 14:33:18 -736.132735 0.040726 BFGS: 33 14:33:20 -736.135126 0.034846 BFGS: 34 14:33:23 -736.137032 0.035020 BFGS: 35 14:33:25 -736.138556 0.038044 BFGS: 36 14:33:27 -736.139736 0.039700 BFGS: 37 14:33:29 -736.140595 0.039756 BFGS: 38 14:33:31 -736.141193 0.038871 BFGS: 39 14:33:32 -736.141694 0.037868 BFGS: 40 14:33:34 -736.142218 0.037196 BFGS: 41 14:33:36 -736.142772 0.037199 BFGS: 42 14:33:38 -736.143289 0.037882 BFGS: 43 14:33:40 -736.143736 0.038776 BFGS: 44 14:33:41 -736.144142 0.039356 BFGS: 45 14:33:43 -736.144535 0.039306 BFGS: 46 14:33:45 -736.144925 0.038578 BFGS: 47 14:33:47 -736.145329 0.037411 BFGS: 48 14:33:49 -736.145792 0.036102 BFGS: 49 14:33:51 -736.146331 0.034972 BFGS: 50 14:33:53 -736.146896 0.034337 BFGS: 51 14:33:55 -736.147415 0.034204 BFGS: 52 14:33:58 -736.147891 0.034191 BFGS: 53 14:33:59 -736.148395 0.033838 BFGS: 54 14:34:01 -736.148993 0.032740 BFGS: 55 14:34:03 -736.149686 0.030716 BFGS: 56 14:34:04 -736.150430 0.028068 BFGS: 57 14:34:06 -736.151185 0.025432 BFGS: 58 14:34:07 -736.151943 0.023300 BFGS: 59 14:34:09 -736.152711 0.023995 BFGS: 60 14:34:12 -736.153495 0.025988 BFGS: 61 14:34:15 -736.154299 0.028392 BFGS: 62 14:34:18 -736.155122 0.025519 BFGS: 63 14:34:20 -736.155973 0.024194 BFGS: 64 14:34:22 -736.156871 0.025464 BFGS: 65 14:34:24 -736.157806 0.029131 BFGS: 66 14:34:27 -736.158674 0.026698 BFGS: 67 14:34:29 -736.159342 0.019673 BFGS: 68 14:34:31 -736.159799 0.015402 BFGS: 69 14:34:34 -736.160134 0.014170 BFGS: 70 14:34:37 -736.160400 0.015645 BFGS: 71 14:34:40 -736.160581 0.010229 BFGS: 72 14:34:42 -736.160674 0.006846 BFGS: 73 14:34:44 -736.160723 0.005783 BFGS: 74 14:34:46 -736.160760 0.006178 BFGS: 75 14:34:47 -736.160794 0.005311 BFGS: 76 14:34:49 -736.160823 0.003950 BFGS: 77 14:34:51 -736.160844 0.002926 BFGS: 78 14:34:53 -736.160858 0.002900 BFGS: 79 14:34:54 -736.160868 0.002857 BFGS: 80 14:34:55 -736.160876 0.002485 BFGS: 81 14:34:57 -736.160882 0.002346 BFGS: 82 14:34:59 -736.160889 0.001929 BFGS: 83 14:35:01 -736.160894 0.001833 BFGS: 84 14:35:02 -736.160898 0.001786 BFGS: 85 14:35:05 -736.160900 0.001762 BFGS: 86 14:35:06 -736.160902 0.001766 BFGS: 87 14:35:08 -736.160904 0.001794 BFGS: 88 14:35:10 -736.160907 0.001829 BFGS: 89 14:35:13 -736.160909 0.001849 BFGS: 90 14:35:15 -736.160911 0.001832 BFGS: 91 14:35:17 -736.160912 0.001780 BFGS: 92 14:35:19 -736.160913 0.001718 BFGS: 93 14:35:21 -736.160913 0.001662 BFGS: 94 14:35:23 -736.160914 0.001615 BFGS: 95 14:35:25 -736.160915 0.001585 BFGS: 96 14:35:28 -736.160916 0.001576 BFGS: 97 14:35:29 -736.160917 0.001580 BFGS: 98 14:35:31 -736.160918 0.001580 BFGS: 99 14:35:33 -736.160919 0.001559 BFGS: 100 14:35:35 -736.160920 0.001510 BFGS: 101 14:35:36 -736.160921 0.001433 BFGS: 102 14:35:38 -736.160923 0.001327 BFGS: 103 14:35:41 -736.160925 0.001743 BFGS: 104 14:35:44 -736.160929 0.001832 BFGS: 105 14:35:46 -736.160933 0.001522 BFGS: 106 14:35:49 -736.160937 0.001458 BFGS: 107 14:35:50 -736.160940 0.001349 BFGS: 108 14:35:52 -736.160943 0.001746 BFGS: 109 14:35:54 -736.160946 0.001608 BFGS: 110 14:35:56 -736.160948 0.001185 BFGS: 111 14:35:58 -736.160950 0.001214 BFGS: 112 14:36:00 -736.160952 0.001530 BFGS: 113 14:36:01 -736.160954 0.001654 BFGS: 114 14:36:03 -736.160956 0.001518 BFGS: 115 14:36:05 -736.160958 0.001134 BFGS: 116 14:36:07 -736.160958 0.000618 BFGS: 117 14:36:09 -736.160959 0.000428 BFGS: 118 14:36:11 -736.160959 0.000402 BFGS: 119 14:36:12 -736.160959 0.000377 BFGS: 120 14:36:14 -736.160959 0.000406 BFGS: 121 14:36:16 -736.160960 0.000402 BFGS: 122 14:36:18 -736.160960 0.000240 BFGS: 123 14:36:20 -736.160960 0.000202 BFGS: 124 14:36:21 -736.160960 0.000221 BFGS: 125 14:36:23 -736.160960 0.000267 BFGS: 126 14:36:25 -736.160960 0.000206 BFGS: 127 14:36:27 -736.160960 0.000159 BFGS: 128 14:36:28 -736.160960 0.000116 BFGS: 129 14:36:30 -736.160960 0.000092 BFGS: 130 14:36:32 -736.160960 0.000082 BFGS: 131 14:36:35 -736.160960 0.000083 BFGS: 132 14:36:37 -736.160960 0.000092 BFGS: 133 14:36:39 -736.160960 0.000070 BFGS: 134 14:36:41 -736.160960 0.000064 BFGS: 135 14:36:43 -736.160960 0.000065 BFGS: 136 14:36:45 -736.160960 0.000066 BFGS: 137 14:36:48 -736.160960 0.000066 BFGS: 138 14:36:49 -736.160960 0.000065 BFGS: 139 14:36:51 -736.160960 0.000065 BFGS: 140 14:36:53 -736.160960 0.000064 BFGS: 141 14:36:54 -736.160960 0.000064 BFGS: 142 14:36:56 -736.160960 0.000063 BFGS: 143 14:36:58 -736.160960 0.000063 BFGS: 144 14:36:59 -736.160960 0.000062 BFGS: 145 14:37:01 -736.160960 0.000061 BFGS: 146 14:37:03 -736.160960 0.000060 BFGS: 147 14:37:05 -736.160960 0.000059 BFGS: 148 14:37:06 -736.160960 0.000057 BFGS: 149 14:37:07 -736.160960 0.000052 BFGS: 150 14:37:09 -736.160960 0.000052 BFGS: 151 14:37:11 -736.160960 0.000057 BFGS: 152 14:37:13 -736.160960 0.000061 BFGS: 153 14:37:15 -736.160960 0.000076 BFGS: 154 14:37:16 -736.160960 0.000077 BFGS: 155 14:37:18 -736.160960 0.000053 BFGS: 156 14:37:19 -736.160960 0.000034 BFGS: 157 14:37:20 -736.160960 0.000021 BFGS: 158 14:37:22 -736.160960 0.000011 BFGS: 159 14:37:23 -736.160960 0.000008 BFGS: 160 14:37:24 -736.160960 0.000005 BFGS: 161 14:37:25 -736.160960 0.000004 BFGS: 162 14:37:26 -736.160960 0.000005 BFGS: 163 14:37:28 -736.160960 0.000005 BFGS: 164 14:37:29 -736.160960 0.000004 BFGS: 165 14:37:30 -736.160960 0.000002 BFGS: 166 14:37:32 -736.160960 0.000001 BFGS: 167 14:37:34 -736.160960 0.000001 BFGS: 168 14:37:35 -736.160960 0.000000 BFGS: 169 14:37:36 -736.160960 0.000000 BFGS: 170 14:37:38 -736.160960 0.000000 BFGS: 171 14:37:39 -736.160960 0.000000 BFGS: 172 14:37:41 -736.160960 0.000000 BFGS: 173 14:37:43 -736.160960 0.000000 BFGS: 174 14:37:44 -736.160960 0.000000 BFGS: 175 14:37:45 -736.160960 0.000000 BFGS: 176 14:37:47 -736.160960 0.000000 BFGS: 177 14:37:49 -736.160960 0.000000 BFGS: 178 14:37:51 -736.160960 0.000000 BFGS: 179 14:37:53 -736.160960 0.000000 BFGS: 180 14:37:54 -736.160960 0.000000 BFGS: 181 14:37:56 -736.160960 0.000000 BFGS: 182 14:37:58 -736.160960 0.000000 BFGS: 183 14:38:00 -736.160960 0.000000 BFGS: 184 14:38:02 -736.160960 0.000000 BFGS: 185 14:38:04 -736.160960 0.000000 BFGS: 186 14:38:06 -736.160960 0.000000 BFGS: 187 14:38:07 -736.160960 0.000000 BFGS: 188 14:38:09 -736.160960 0.000000 BFGS: 189 14:38:11 -736.160960 0.000000 BFGS: 190 14:38:12 -736.160960 0.000000 BFGS: 191 14:38:14 -736.160960 0.000000 BFGS: 192 14:38:15 -736.160960 0.000000 BFGS: 193 14:38:17 -736.160960 0.000000 BFGS: 194 14:38:19 -736.160960 0.000000 BFGS: 195 14:38:20 -736.160960 0.000000 BFGS: 196 14:38:21 -736.160960 0.000000 BFGS: 197 14:38:23 -736.160960 0.000000 BFGS: 198 14:38:25 -736.160960 0.000000 BFGS: 199 14:38:26 -736.160960 0.000000 BFGS: 200 14:38:28 -736.160960 0.000000 BFGS: 201 14:38:29 -736.160960 0.000000 BFGS: 202 14:38:30 -736.160960 0.000000 BFGS: 203 14:38:31 -736.160960 0.000000 BFGS: 204 14:38:32 -736.160960 0.000000 BFGS: 205 14:38:33 -736.160960 0.000000 BFGS: 206 14:38:35 -736.160960 0.000000 BFGS: 207 14:38:36 -736.160960 0.000000 BFGS: 208 14:38:37 -736.160960 0.000000 Minimization converged after 208 steps. Maximum force component: 9.045565274785375e-09 eV/Angstrom Maximum stress component: 2.11090942722945e-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. 0.49817692 0.25 ] [0.5 0.99817692 0.25 ] [1. 0.50182308 0.75 ] [0.5 0.00182308 0.75 ] [0.3104148 0.96322158 0.6011089 ] [0.6895852 0.96322158 0.8988911 ] [0.8104148 0.46322158 0.6011089 ] [0.1895852 0.46322158 0.8988911 ] [0.6895852 0.03677842 0.3988911 ] [0.3104148 0.03677842 0.1011089 ] [0.1895852 0.53677842 0.3988911 ] [0.8104148 0.53677842 0.1011089 ] [0.14605386 0.06553176 0.80087599] [0.85394614 0.06553176 0.69912401] [0.64605386 0.56553176 0.80087599] [0.35394614 0.56553176 0.69912401] [0.85394614 0.93446824 0.19912401] [0.14605386 0.93446824 0.30087599] [0.35394614 0.43446824 0.19912401] [0.64605386 0.43446824 0.30087599] [0.14753726 0.93302417 0.67508069] [0.85246274 0.93302417 0.82491931] [0.64753726 0.43302417 0.67508069] [0.35246274 0.43302417 0.82491931] [0.85246274 0.06697583 0.32491931] [0.14753726 0.06697583 0.17508069] [0.35246274 0.56697583 0.32491931] [0.64753726 0.56697583 0.17508069] [0.09063696 0.95893369 0.49745321] [0.90936304 0.95893369 0.00254679] [0.59063696 0.45893369 0.49745321] [0.40936304 0.45893369 0.00254679] [0.90936304 0.04106631 0.50254679] [0.09063696 0.04106631 0.99745321] [0.40936304 0.54106631 0.50254679] [0.59063696 0.54106631 0.99745321] [0.60712986 0.31629309 0.80416379] [0.39287014 0.31629309 0.69583621] [0.10712986 0.81629309 0.80416379] [0.89287014 0.81629309 0.69583621] [0.39287014 0.68370691 0.19583621] [0.60712986 0.68370691 0.30416379] [0.89287014 0.18370691 0.19583621] [0.10712986 0.18370691 0.30416379] [0.540338 0.24721555 0.68264271] [0.459662 0.24721555 0.81735729] [0.040338 0.74721555 0.68264271] [0.959662 0.74721555 0.81735729] [0.459662 0.75278445 0.31735729] [0.540338 0.75278445 0.18264271] [0.959662 0.25278445 0.31735729] [0.040338 0.25278445 0.18264271] [0.77460227 0.12903961 0.63709726] [0.22539773 0.12903961 0.86290274] [0.27460227 0.62903961 0.63709726] [0.72539773 0.62903961 0.86290274] [0.22539773 0.87096039 0.36290274] [0.77460227 0.87096039 0.13709726] [0.72539773 0.37096039 0.36290274] [0.27460227 0.37096039 0.13709726] [0.2546942 0.76568016 0.75253478] [0.7453058 0.76568016 0.74746522] [0.7546942 0.26568016 0.75253478] [0.2453058 0.26568016 0.74746522] [0.7453058 0.23431984 0.24746522] [0.2546942 0.23431984 0.25253478] [0.2453058 0.73431984 0.24746522] [0.7546942 0.73431984 0.25253478] [0.67476262 0.22637068 0.88404584] [0.32523738 0.22637068 0.61595416] [0.17476262 0.72637068 0.88404584] [0.82523738 0.72637068 0.61595416] [0.32523738 0.77362932 0.11595416] [0.67476262 0.77362932 0.38404584] [0.82523738 0.27362932 0.11595416] [0.17476262 0.27362932 0.38404584] [0.69514248 0.09325522 0.76752292] [0.30485752 0.09325522 0.73247708] [0.19514248 0.59325522 0.76752292] [0.80485752 0.59325522 0.73247708] [0.30485752 0.90674478 0.23247708] [0.69514248 0.90674478 0.26752292] [0.80485752 0.40674478 0.23247708] [0.19514248 0.40674478 0.26752292] [0.55382225 0.09864151 0.60180895] [0.44617775 0.09864151 0.89819105] [0.05382225 0.59864151 0.60180895] [0.94617775 0.59864151 0.89819105] [0.44617775 0.90135849 0.39819105] [0.55382225 0.90135849 0.10180895] [0.94617775 0.40135849 0.39819105] [0.05382225 0.40135849 0.10180895] [0.23267875 0.88071334 0.59978905] [0.76732125 0.88071334 0.90021095] [0.73267875 0.38071334 0.59978905] [0.26732125 0.38071334 0.90021095] [0.76732125 0.11928666 0.40021095] [0.23267875 0.11928666 0.09978905] [0.26732125 0.61928666 0.40021095] [0.73267875 0.61928666 0.09978905] [0.53701232 0.74287057 0.81205423] [0.46298768 0.74287057 0.68794577] [0.03701232 0.24287057 0.81205423] [0.96298768 0.24287057 0.68794577] [0.46298768 0.25712943 0.18794577] [0.53701232 0.25712943 0.31205423] [0.96298768 0.75712943 0.18794577] [0.03701232 0.75712943 0.31205423] [0.47547072 0.6525732 0.49543247] [0.52452928 0.6525732 0.00456753] [0.97547072 0.1525732 0.49543247] [0.02452928 0.1525732 0.00456753] [0.52452928 0.3474268 0.50456753] [0.47547072 0.3474268 0.99543247] [0.02452928 0.8474268 0.50456753] [0.97547072 0.8474268 0.99543247] [0.60494493 0.6752884 0.67889205] [0.39505507 0.6752884 0.82110795] [0.10494493 0.1752884 0.67889205] [0.89505507 0.1752884 0.82110795] [0.39505507 0.3247116 0.32110795] [0.60494493 0.3247116 0.17889205] [0.89505507 0.8247116 0.32110795] [0.10494493 0.8247116 0.17889205] [0.56553414 0.61053318 0.49341661] [0.43446586 0.61053318 0.00658339] [0.06553414 0.11053318 0.49341661] [0.93446586 0.11053318 0.00658339] [0.43446586 0.38946682 0.50658339] [0.56553414 0.38946682 0.99341661] [0.93446586 0.88946682 0.50658339] [0.06553414 0.88946682 0.99341661] [0.44836442 0.89413846 0.63971327] [0.55163558 0.89413846 0.86028673] [0.94836442 0.39413846 0.63971327] [0.05163558 0.39413846 0.86028673] [0.55163558 0.10586154 0.36028673] [0.44836442 0.10586154 0.13971327] [0.05163558 0.60586154 0.36028673] [0.94836442 0.60586154 0.13971327] [0.66916651 0.78380866 0.62280683] [0.33083349 0.78380866 0.87719317] [0.16916651 0.28380866 0.62280683] [0.83083349 0.28380866 0.87719317] [0.33083349 0.21619134 0.37719317] [0.66916651 0.21619134 0.12280683] [0.83083349 0.71619134 0.37719317] [0.16916651 0.71619134 0.12280683] [0.63379334 0.90901471 0.73533218] [0.36620666 0.90901471 0.76466782] [0.13379334 0.40901471 0.73533218] [0.86620666 0.40901471 0.76466782] [0.36620666 0.09098529 0.26466782] [0.63379334 0.09098529 0.23533218] [0.86620666 0.59098529 0.26466782] [0.13379334 0.59098529 0.23533218] [0.63910973 0.04006834 0.60540433] [0.36089027 0.04006834 0.89459567] [0.13910973 0.54006834 0.60540433] [0.86089027 0.54006834 0.89459567] [0.36089027 0.95993166 0.39459567] [0.63910973 0.95993166 0.10540433] [0.86089027 0.45993166 0.39459567] [0.13910973 0.45993166 0.10540433]] cellpar = Cell([[25.384243611773257, 2.940744510900036e-19, -0.09349998589952241], [1.7990181129994495e-19, 15.078372316912866, -7.401562934613595e-19], [0.7079374378037515, -4.646039876034607e-19, 9.8584568969046]]) forces = [[ 6.14952065e-29 5.06684287e-09 -2.51638504e-28] [ 6.01738586e-29 5.06684287e-09 -2.52606013e-28] [-6.02436666e-29 -5.06684287e-09 2.51633894e-28] [-6.09392446e-29 -5.06684287e-09 2.50664081e-28] [-1.52709519e-09 -2.42984897e-09 9.04556527e-09] [ 1.52709519e-09 -2.42984897e-09 -9.04556527e-09] [-1.52709519e-09 -2.42984897e-09 9.04556527e-09] [ 1.52709519e-09 -2.42984897e-09 -9.04556527e-09] [ 1.52709519e-09 2.42984897e-09 -9.04556527e-09] [-1.52709519e-09 2.42984897e-09 9.04556527e-09] [ 1.52709519e-09 2.42984897e-09 -9.04556527e-09] [-1.52709519e-09 2.42984897e-09 9.04556527e-09] [-1.81071764e-10 -6.07078957e-09 1.90788627e-09] [ 1.81071764e-10 -6.07078957e-09 -1.90788627e-09] [-1.81071764e-10 -6.07078957e-09 1.90788627e-09] [ 1.81071764e-10 -6.07078957e-09 -1.90788627e-09] [ 1.81071764e-10 6.07078957e-09 -1.90788627e-09] [-1.81071764e-10 6.07078957e-09 1.90788627e-09] [ 1.81071764e-10 6.07078957e-09 -1.90788627e-09] [-1.81071764e-10 6.07078957e-09 1.90788627e-09] [-1.06055129e-09 -3.42927326e-09 -4.29092524e-11] [ 1.06055129e-09 -3.42927326e-09 4.29092524e-11] [-1.06055129e-09 -3.42927326e-09 -4.29092524e-11] [ 1.06055129e-09 -3.42927326e-09 4.29092524e-11] [ 1.06055129e-09 3.42927326e-09 4.29092524e-11] [-1.06055129e-09 3.42927326e-09 -4.29092524e-11] [ 1.06055129e-09 3.42927326e-09 4.29092524e-11] [-1.06055129e-09 3.42927326e-09 -4.29092524e-11] [-2.19105039e-10 -3.11761684e-09 -3.26950643e-09] [ 2.19105039e-10 -3.11761684e-09 3.26950643e-09] [-2.19105039e-10 -3.11761684e-09 -3.26950643e-09] [ 2.19105039e-10 -3.11761684e-09 3.26950643e-09] [ 2.19105039e-10 3.11761684e-09 3.26950643e-09] [-2.19105039e-10 3.11761684e-09 -3.26950643e-09] [ 2.19105039e-10 3.11761684e-09 3.26950643e-09] [-2.19105039e-10 3.11761684e-09 -3.26950643e-09] [-2.32220387e-09 -2.95428475e-09 2.45331515e-09] [ 2.32220387e-09 -2.95428475e-09 -2.45331515e-09] [-2.32220387e-09 -2.95428475e-09 2.45331515e-09] [ 2.32220387e-09 -2.95428475e-09 -2.45331515e-09] [ 2.32220387e-09 2.95428475e-09 -2.45331515e-09] [-2.32220387e-09 2.95428475e-09 2.45331515e-09] [ 2.32220387e-09 2.95428475e-09 -2.45331515e-09] [-2.32220387e-09 2.95428475e-09 2.45331515e-09] [-1.52479283e-09 5.18962149e-09 -2.09152488e-09] [ 1.52479283e-09 5.18962149e-09 2.09152488e-09] [-1.52479283e-09 5.18962149e-09 -2.09152488e-09] [ 1.52479283e-09 5.18962149e-09 2.09152488e-09] [ 1.52479283e-09 -5.18962149e-09 2.09152488e-09] [-1.52479283e-09 -5.18962149e-09 -2.09152488e-09] [ 1.52479283e-09 -5.18962149e-09 2.09152488e-09] [-1.52479283e-09 -5.18962149e-09 -2.09152488e-09] [ 5.80837977e-09 5.43796181e-09 -8.03981802e-10] [-5.80837977e-09 5.43796181e-09 8.03981802e-10] [ 5.80837977e-09 5.43796181e-09 -8.03981802e-10] [-5.80837977e-09 5.43796181e-09 8.03981802e-10] [-5.80837977e-09 -5.43796181e-09 8.03981802e-10] [ 5.80837977e-09 -5.43796181e-09 -8.03981802e-10] [-5.80837977e-09 -5.43796181e-09 8.03981802e-10] [ 5.80837977e-09 -5.43796181e-09 -8.03981802e-10] [-2.67819099e-09 2.70859189e-09 1.62528058e-09] [ 2.67819099e-09 2.70859189e-09 -1.62528058e-09] [-2.67819099e-09 2.70859189e-09 1.62528058e-09] [ 2.67819099e-09 2.70859189e-09 -1.62528058e-09] [ 2.67819099e-09 -2.70859189e-09 -1.62528058e-09] [-2.67819099e-09 -2.70859189e-09 1.62528058e-09] [ 2.67819099e-09 -2.70859189e-09 -1.62528058e-09] [-2.67819099e-09 -2.70859189e-09 1.62528058e-09] [-2.47799628e-09 7.46057852e-09 1.60206504e-10] [ 2.47799628e-09 7.46057852e-09 -1.60206504e-10] [-2.47799628e-09 7.46057852e-09 1.60206504e-10] [ 2.47799628e-09 7.46057852e-09 -1.60206504e-10] [ 2.47799628e-09 -7.46057852e-09 -1.60206504e-10] [-2.47799628e-09 -7.46057852e-09 1.60206504e-10] [ 2.47799628e-09 -7.46057852e-09 -1.60206504e-10] [-2.47799628e-09 -7.46057852e-09 1.60206504e-10] [ 2.55569794e-09 1.42543530e-09 4.66521950e-09] [-2.55569794e-09 1.42543530e-09 -4.66521950e-09] [ 2.55569794e-09 1.42543530e-09 4.66521950e-09] [-2.55569794e-09 1.42543530e-09 -4.66521950e-09] [-2.55569794e-09 -1.42543530e-09 -4.66521950e-09] [ 2.55569794e-09 -1.42543530e-09 4.66521950e-09] [-2.55569794e-09 -1.42543530e-09 -4.66521950e-09] [ 2.55569794e-09 -1.42543530e-09 4.66521950e-09] [ 1.17518072e-09 -1.40518602e-09 -8.37323871e-10] [-1.17518072e-09 -1.40518602e-09 8.37323871e-10] [ 1.17518072e-09 -1.40518602e-09 -8.37323871e-10] [-1.17518072e-09 -1.40518602e-09 8.37323871e-10] [-1.17518072e-09 1.40518602e-09 8.37323871e-10] [ 1.17518072e-09 1.40518602e-09 -8.37323871e-10] [-1.17518072e-09 1.40518602e-09 8.37323871e-10] [ 1.17518072e-09 1.40518602e-09 -8.37323871e-10] [ 5.80259361e-10 1.47713921e-09 -3.86445490e-09] [-5.80259361e-10 1.47713921e-09 3.86445490e-09] [ 5.80259361e-10 1.47713921e-09 -3.86445490e-09] [-5.80259361e-10 1.47713921e-09 3.86445490e-09] [-5.80259361e-10 -1.47713921e-09 3.86445490e-09] [ 5.80259361e-10 -1.47713921e-09 -3.86445490e-09] [-5.80259361e-10 -1.47713921e-09 3.86445490e-09] [ 5.80259361e-10 -1.47713921e-09 -3.86445490e-09] [-1.85947818e-09 -7.05987003e-09 4.50111093e-10] [ 1.85947818e-09 -7.05987003e-09 -4.50111093e-10] [-1.85947818e-09 -7.05987003e-09 4.50111093e-10] [ 1.85947818e-09 -7.05987003e-09 -4.50111093e-10] [ 1.85947818e-09 7.05987003e-09 -4.50111093e-10] [-1.85947818e-09 7.05987003e-09 4.50111093e-10] [ 1.85947818e-09 7.05987003e-09 -4.50111093e-10] [-1.85947818e-09 7.05987003e-09 4.50111093e-10] [ 3.82141819e-09 -3.36228471e-09 -1.51730891e-09] [-3.82141819e-09 -3.36228471e-09 1.51730891e-09] [ 3.82141819e-09 -3.36228471e-09 -1.51730891e-09] [-3.82141819e-09 -3.36228471e-09 1.51730891e-09] [-3.82141819e-09 3.36228471e-09 1.51730891e-09] [ 3.82141819e-09 3.36228471e-09 -1.51730891e-09] [-3.82141819e-09 3.36228471e-09 1.51730891e-09] [ 3.82141819e-09 3.36228471e-09 -1.51730891e-09] [ 7.41581688e-09 -4.52413769e-09 2.94879916e-09] [-7.41581688e-09 -4.52413769e-09 -2.94879916e-09] [ 7.41581688e-09 -4.52413769e-09 2.94879916e-09] [-7.41581688e-09 -4.52413769e-09 -2.94879916e-09] [-7.41581688e-09 4.52413769e-09 -2.94879916e-09] [ 7.41581688e-09 4.52413769e-09 2.94879916e-09] [-7.41581688e-09 4.52413769e-09 -2.94879916e-09] [ 7.41581688e-09 4.52413769e-09 2.94879916e-09] [ 5.86694614e-09 -2.30258364e-09 -1.09192914e-09] [-5.86694614e-09 -2.30258364e-09 1.09192914e-09] [ 5.86694614e-09 -2.30258364e-09 -1.09192914e-09] [-5.86694614e-09 -2.30258364e-09 1.09192914e-09] [-5.86694614e-09 2.30258364e-09 1.09192914e-09] [ 5.86694614e-09 2.30258364e-09 -1.09192914e-09] [-5.86694614e-09 2.30258364e-09 1.09192914e-09] [ 5.86694614e-09 2.30258364e-09 -1.09192914e-09] [ 9.09492531e-10 -8.44606423e-09 2.46007394e-10] [-9.09492531e-10 -8.44606423e-09 -2.46007394e-10] [ 9.09492531e-10 -8.44606423e-09 2.46007394e-10] [-9.09492531e-10 -8.44606423e-09 -2.46007394e-10] [-9.09492531e-10 8.44606423e-09 -2.46007394e-10] [ 9.09492531e-10 8.44606423e-09 2.46007394e-10] [-9.09492531e-10 8.44606423e-09 -2.46007394e-10] [ 9.09492531e-10 8.44606423e-09 2.46007394e-10] [-2.07416963e-09 -1.99261150e-10 -2.05948190e-09] [ 2.07416963e-09 -1.99261150e-10 2.05948190e-09] [-2.07416963e-09 -1.99261150e-10 -2.05948190e-09] [ 2.07416963e-09 -1.99261150e-10 2.05948190e-09] [ 2.07416963e-09 1.99261150e-10 2.05948190e-09] [-2.07416963e-09 1.99261150e-10 -2.05948190e-09] [ 2.07416963e-09 1.99261150e-10 2.05948190e-09] [-2.07416963e-09 1.99261150e-10 -2.05948190e-09] [ 3.52144788e-09 7.22914773e-09 -2.11563428e-09] [-3.52144788e-09 7.22914773e-09 2.11563428e-09] [ 3.52144788e-09 7.22914773e-09 -2.11563428e-09] [-3.52144788e-09 7.22914773e-09 2.11563428e-09] [-3.52144788e-09 -7.22914773e-09 2.11563428e-09] [ 3.52144788e-09 -7.22914773e-09 -2.11563428e-09] [-3.52144788e-09 -7.22914773e-09 2.11563428e-09] [ 3.52144788e-09 -7.22914773e-09 -2.11563428e-09] [ 6.58228269e-09 3.66254761e-09 2.28948593e-09] [-6.58228269e-09 3.66254761e-09 -2.28948593e-09] [ 6.58228269e-09 3.66254761e-09 2.28948593e-09] [-6.58228269e-09 3.66254761e-09 -2.28948593e-09] [-6.58228269e-09 -3.66254761e-09 -2.28948593e-09] [ 6.58228269e-09 -3.66254761e-09 2.28948593e-09] [-6.58228269e-09 -3.66254761e-09 -2.28948593e-09] [ 6.58228269e-09 -3.66254761e-09 2.28948593e-09]] stress = [ 2.11090943e-11 9.47556617e-13 9.86309827e-12 -2.14573127e-31 1.79552630e-11 -2.48238821e-31] energy per atom = -4.48878634226796 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0