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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== 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 16:17:48 -735.448626 0.603926 BFGS: 1 16:17:49 -735.596939 0.449040 BFGS: 2 16:17:50 -735.745964 0.218143 BFGS: 3 16:17:52 -735.770170 0.235295 BFGS: 4 16:17:55 -735.851717 0.213475 BFGS: 5 16:18:02 -735.875835 0.190885 BFGS: 6 16:18:04 -735.895918 0.185716 BFGS: 7 16:18:07 -735.908469 0.185307 BFGS: 8 16:18:11 -735.919332 0.187503 BFGS: 9 16:18:13 -735.926567 0.189500 BFGS: 10 16:18:19 -735.933912 0.189746 BFGS: 11 16:18:25 -735.943288 0.186689 BFGS: 12 16:18:30 -735.956175 0.178535 BFGS: 13 16:18:32 -735.970891 0.166698 BFGS: 14 16:18:33 -735.985487 0.154857 BFGS: 15 16:18:34 -735.999802 0.144086 BFGS: 16 16:18:35 -736.013208 0.134758 BFGS: 17 16:18:36 -736.025235 0.126825 BFGS: 18 16:18:36 -736.035740 0.120037 BFGS: 19 16:18:37 -736.045071 0.113988 BFGS: 20 16:18:38 -736.054227 0.108003 BFGS: 21 16:18:39 -736.063618 0.101829 BFGS: 22 16:18:40 -736.074154 0.093510 BFGS: 23 16:18:41 -736.082774 0.084686 BFGS: 24 16:18:41 -736.089943 0.075688 BFGS: 25 16:18:42 -736.096357 0.067108 BFGS: 26 16:18:43 -736.103165 0.065653 BFGS: 27 16:18:44 -736.110109 0.063165 BFGS: 28 16:18:45 -736.117108 0.061186 BFGS: 29 16:18:46 -736.122927 0.054609 BFGS: 30 16:18:47 -736.126764 0.046996 BFGS: 31 16:18:48 -736.130068 0.047503 BFGS: 32 16:18:49 -736.132732 0.040726 BFGS: 33 16:18:50 -736.135123 0.034846 BFGS: 34 16:18:50 -736.137029 0.035020 BFGS: 35 16:18:51 -736.138553 0.038044 BFGS: 36 16:18:52 -736.139733 0.039700 BFGS: 37 16:18:53 -736.140592 0.039756 BFGS: 38 16:18:54 -736.141191 0.038871 BFGS: 39 16:18:55 -736.141691 0.037868 BFGS: 40 16:18:56 -736.142216 0.037196 BFGS: 41 16:18:58 -736.142769 0.037199 BFGS: 42 16:18:59 -736.143286 0.037882 BFGS: 43 16:19:00 -736.143734 0.038776 BFGS: 44 16:19:01 -736.144139 0.039356 BFGS: 45 16:19:03 -736.144533 0.039306 BFGS: 46 16:19:04 -736.144922 0.038578 BFGS: 47 16:19:05 -736.145326 0.037411 BFGS: 48 16:19:06 -736.145789 0.036102 BFGS: 49 16:19:06 -736.146328 0.034972 BFGS: 50 16:19:07 -736.146893 0.034337 BFGS: 51 16:19:08 -736.147412 0.034204 BFGS: 52 16:19:09 -736.147888 0.034191 BFGS: 53 16:19:10 -736.148393 0.033838 BFGS: 54 16:19:11 -736.148990 0.032740 BFGS: 55 16:19:12 -736.149683 0.030716 BFGS: 56 16:19:13 -736.150427 0.028068 BFGS: 57 16:19:14 -736.151182 0.025432 BFGS: 58 16:19:15 -736.151941 0.023300 BFGS: 59 16:19:16 -736.152708 0.023995 BFGS: 60 16:19:17 -736.153492 0.025988 BFGS: 61 16:19:17 -736.154296 0.028392 BFGS: 62 16:19:18 -736.155119 0.025519 BFGS: 63 16:19:19 -736.155970 0.024194 BFGS: 64 16:19:20 -736.156868 0.025464 BFGS: 65 16:19:21 -736.157803 0.029131 BFGS: 66 16:19:22 -736.158671 0.026697 BFGS: 67 16:19:23 -736.159340 0.019673 BFGS: 68 16:19:24 -736.159796 0.015402 BFGS: 69 16:19:25 -736.160131 0.014170 BFGS: 70 16:19:26 -736.160397 0.015645 BFGS: 71 16:19:27 -736.160578 0.010229 BFGS: 72 16:19:28 -736.160672 0.006846 BFGS: 73 16:19:29 -736.160720 0.005783 BFGS: 74 16:19:29 -736.160757 0.006178 BFGS: 75 16:19:30 -736.160791 0.005310 BFGS: 76 16:19:31 -736.160820 0.003950 BFGS: 77 16:19:32 -736.160841 0.002926 BFGS: 78 16:19:33 -736.160856 0.002900 BFGS: 79 16:19:34 -736.160865 0.002857 BFGS: 80 16:19:34 -736.160873 0.002485 BFGS: 81 16:19:35 -736.160880 0.002346 BFGS: 82 16:19:36 -736.160886 0.001929 BFGS: 83 16:19:37 -736.160891 0.001833 BFGS: 84 16:19:38 -736.160895 0.001786 BFGS: 85 16:19:38 -736.160897 0.001762 BFGS: 86 16:19:39 -736.160900 0.001766 BFGS: 87 16:19:40 -736.160902 0.001794 BFGS: 88 16:19:40 -736.160904 0.001829 BFGS: 89 16:19:41 -736.160906 0.001849 BFGS: 90 16:19:41 -736.160908 0.001832 BFGS: 91 16:19:42 -736.160909 0.001780 BFGS: 92 16:19:43 -736.160910 0.001718 BFGS: 93 16:19:43 -736.160911 0.001662 BFGS: 94 16:19:44 -736.160911 0.001615 BFGS: 95 16:19:45 -736.160912 0.001585 BFGS: 96 16:19:46 -736.160913 0.001576 BFGS: 97 16:19:46 -736.160914 0.001580 BFGS: 98 16:19:47 -736.160915 0.001580 BFGS: 99 16:19:48 -736.160916 0.001559 BFGS: 100 16:19:48 -736.160917 0.001510 BFGS: 101 16:19:49 -736.160919 0.001433 BFGS: 102 16:19:50 -736.160920 0.001327 BFGS: 103 16:19:51 -736.160923 0.001743 BFGS: 104 16:19:51 -736.160926 0.001831 BFGS: 105 16:19:52 -736.160930 0.001522 BFGS: 106 16:19:53 -736.160934 0.001458 BFGS: 107 16:19:54 -736.160937 0.001349 BFGS: 108 16:19:55 -736.160940 0.001746 BFGS: 109 16:19:56 -736.160943 0.001608 BFGS: 110 16:19:56 -736.160945 0.001185 BFGS: 111 16:19:57 -736.160947 0.001214 BFGS: 112 16:19:58 -736.160949 0.001530 BFGS: 113 16:19:59 -736.160951 0.001654 BFGS: 114 16:20:00 -736.160953 0.001518 BFGS: 115 16:20:01 -736.160955 0.001134 BFGS: 116 16:20:02 -736.160956 0.000618 BFGS: 117 16:20:03 -736.160956 0.000428 BFGS: 118 16:20:03 -736.160956 0.000402 BFGS: 119 16:20:04 -736.160956 0.000377 BFGS: 120 16:20:05 -736.160957 0.000406 BFGS: 121 16:20:06 -736.160957 0.000402 BFGS: 122 16:20:07 -736.160957 0.000240 BFGS: 123 16:20:07 -736.160957 0.000202 BFGS: 124 16:20:08 -736.160957 0.000221 BFGS: 125 16:20:09 -736.160957 0.000267 BFGS: 126 16:20:10 -736.160957 0.000206 BFGS: 127 16:20:11 -736.160957 0.000159 BFGS: 128 16:20:12 -736.160957 0.000116 BFGS: 129 16:20:12 -736.160957 0.000092 BFGS: 130 16:20:13 -736.160957 0.000082 BFGS: 131 16:20:14 -736.160957 0.000083 BFGS: 132 16:20:14 -736.160957 0.000092 BFGS: 133 16:20:15 -736.160957 0.000070 BFGS: 134 16:20:16 -736.160957 0.000064 BFGS: 135 16:20:16 -736.160957 0.000065 BFGS: 136 16:20:17 -736.160957 0.000066 BFGS: 137 16:20:18 -736.160957 0.000066 BFGS: 138 16:20:18 -736.160957 0.000065 BFGS: 139 16:20:19 -736.160957 0.000065 BFGS: 140 16:20:20 -736.160957 0.000064 BFGS: 141 16:20:21 -736.160957 0.000064 BFGS: 142 16:20:22 -736.160957 0.000063 BFGS: 143 16:20:23 -736.160957 0.000063 BFGS: 144 16:20:24 -736.160957 0.000062 BFGS: 145 16:20:24 -736.160957 0.000061 BFGS: 146 16:20:25 -736.160957 0.000060 BFGS: 147 16:20:27 -736.160957 0.000059 BFGS: 148 16:20:28 -736.160957 0.000057 BFGS: 149 16:20:29 -736.160957 0.000052 BFGS: 150 16:20:30 -736.160957 0.000052 BFGS: 151 16:20:31 -736.160957 0.000057 BFGS: 152 16:20:33 -736.160957 0.000061 BFGS: 153 16:20:34 -736.160957 0.000076 BFGS: 154 16:20:36 -736.160957 0.000077 BFGS: 155 16:20:37 -736.160957 0.000053 BFGS: 156 16:20:38 -736.160957 0.000034 BFGS: 157 16:20:39 -736.160957 0.000021 BFGS: 158 16:20:40 -736.160957 0.000011 BFGS: 159 16:20:41 -736.160957 0.000008 BFGS: 160 16:20:42 -736.160957 0.000005 BFGS: 161 16:20:42 -736.160957 0.000004 BFGS: 162 16:20:43 -736.160957 0.000005 BFGS: 163 16:20:44 -736.160957 0.000005 BFGS: 164 16:20:44 -736.160957 0.000004 BFGS: 165 16:20:45 -736.160957 0.000002 BFGS: 166 16:20:46 -736.160957 0.000001 BFGS: 167 16:20:46 -736.160957 0.000001 BFGS: 168 16:20:47 -736.160957 0.000000 BFGS: 169 16:20:48 -736.160957 0.000000 BFGS: 170 16:20:49 -736.160957 0.000000 BFGS: 171 16:20:49 -736.160957 0.000000 BFGS: 172 16:20:50 -736.160957 0.000000 BFGS: 173 16:20:51 -736.160957 0.000000 BFGS: 174 16:20:51 -736.160957 0.000000 BFGS: 175 16:20:52 -736.160957 0.000000 BFGS: 176 16:20:53 -736.160957 0.000000 BFGS: 177 16:20:54 -736.160957 0.000000 BFGS: 178 16:20:54 -736.160957 0.000000 BFGS: 179 16:20:55 -736.160957 0.000000 BFGS: 180 16:20:56 -736.160957 0.000000 BFGS: 181 16:20:57 -736.160957 0.000000 BFGS: 182 16:20:58 -736.160957 0.000000 BFGS: 183 16:20:58 -736.160957 0.000000 BFGS: 184 16:20:59 -736.160957 0.000000 BFGS: 185 16:20:59 -736.160957 0.000000 BFGS: 186 16:21:00 -736.160957 0.000000 BFGS: 187 16:21:01 -736.160957 0.000000 BFGS: 188 16:21:02 -736.160957 0.000000 BFGS: 189 16:21:03 -736.160957 0.000000 BFGS: 190 16:21:04 -736.160957 0.000000 BFGS: 191 16:21:05 -736.160957 0.000000 BFGS: 192 16:21:06 -736.160957 0.000000 BFGS: 193 16:21:07 -736.160957 0.000000 BFGS: 194 16:21:07 -736.160957 0.000000 BFGS: 195 16:21:08 -736.160957 0.000000 BFGS: 196 16:21:09 -736.160957 0.000000 BFGS: 197 16:21:09 -736.160957 0.000000 BFGS: 198 16:21:10 -736.160957 0.000000 BFGS: 199 16:21:10 -736.160957 0.000000 BFGS: 200 16:21:11 -736.160957 0.000000 BFGS: 201 16:21:12 -736.160957 0.000000 BFGS: 202 16:21:13 -736.160957 0.000000 BFGS: 203 16:21:14 -736.160957 0.000000 BFGS: 204 16:21:14 -736.160957 0.000000 BFGS: 205 16:21:15 -736.160957 0.000000 BFGS: 206 16:21:16 -736.160957 0.000000 BFGS: 207 16:21:16 -736.160957 0.000000 BFGS: 208 16:21:17 -736.160957 0.000000 Minimization converged after 208 steps. Maximum force component: 9.045381084877917e-09 eV/Angstrom Maximum stress component: 2.1108087349400925e-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([[25.38424375163082, -2.25724242614867e-19, -0.09349998767839417], [-1.3487712009411642e-19, 15.078372395769305, -6.380013269789665e-19], [0.7079374412145365, -4.20897103073004e-19, 9.858456949544932]]) forces = [[-4.53921198e-29 5.06673552e-09 -2.15357591e-28] [-4.52874078e-29 5.06673552e-09 -2.13899413e-28] [ 4.52525038e-29 -5.06673552e-09 2.13413353e-28] [ 4.52699558e-29 -5.06673552e-09 2.13656383e-28] [-1.52744627e-09 -2.42994930e-09 9.04538108e-09] [ 1.52744627e-09 -2.42994930e-09 -9.04538108e-09] [-1.52744627e-09 -2.42994930e-09 9.04538108e-09] [ 1.52744627e-09 -2.42994930e-09 -9.04538108e-09] [ 1.52744627e-09 2.42994930e-09 -9.04538108e-09] [-1.52744627e-09 2.42994930e-09 9.04538108e-09] [ 1.52744627e-09 2.42994930e-09 -9.04538108e-09] [-1.52744627e-09 2.42994930e-09 9.04538108e-09] [-1.80926885e-10 -6.07056210e-09 1.90763718e-09] [ 1.80926885e-10 -6.07056210e-09 -1.90763718e-09] [-1.80926885e-10 -6.07056210e-09 1.90763718e-09] [ 1.80926885e-10 -6.07056210e-09 -1.90763718e-09] [ 1.80926885e-10 6.07056210e-09 -1.90763718e-09] [-1.80926885e-10 6.07056210e-09 1.90763718e-09] [ 1.80926885e-10 6.07056210e-09 -1.90763718e-09] [-1.80926885e-10 6.07056210e-09 1.90763718e-09] [-1.06048508e-09 -3.42909651e-09 -4.27205055e-11] [ 1.06048508e-09 -3.42909651e-09 4.27205055e-11] [-1.06048508e-09 -3.42909651e-09 -4.27205055e-11] [ 1.06048508e-09 -3.42909651e-09 4.27205055e-11] [ 1.06048508e-09 3.42909651e-09 4.27205055e-11] [-1.06048508e-09 3.42909651e-09 -4.27205055e-11] [ 1.06048508e-09 3.42909651e-09 4.27205055e-11] [-1.06048508e-09 3.42909651e-09 -4.27205055e-11] [-2.19174070e-10 -3.11744542e-09 -3.26941901e-09] [ 2.19174070e-10 -3.11744542e-09 3.26941901e-09] [-2.19174070e-10 -3.11744542e-09 -3.26941901e-09] [ 2.19174070e-10 -3.11744542e-09 3.26941901e-09] [ 2.19174070e-10 3.11744542e-09 3.26941901e-09] [-2.19174070e-10 3.11744542e-09 -3.26941901e-09] [ 2.19174070e-10 3.11744542e-09 3.26941901e-09] [-2.19174070e-10 3.11744542e-09 -3.26941901e-09] [-2.32224240e-09 -2.95420718e-09 2.45329542e-09] [ 2.32224240e-09 -2.95420718e-09 -2.45329542e-09] [-2.32224240e-09 -2.95420718e-09 2.45329542e-09] [ 2.32224240e-09 -2.95420718e-09 -2.45329542e-09] [ 2.32224240e-09 2.95420718e-09 -2.45329542e-09] [-2.32224240e-09 2.95420718e-09 2.45329542e-09] [ 2.32224240e-09 2.95420718e-09 -2.45329542e-09] [-2.32224240e-09 2.95420718e-09 2.45329542e-09] [-1.52475784e-09 5.18939581e-09 -2.09128567e-09] [ 1.52475784e-09 5.18939581e-09 2.09128567e-09] [-1.52475784e-09 5.18939581e-09 -2.09128567e-09] [ 1.52475784e-09 5.18939581e-09 2.09128567e-09] [ 1.52475784e-09 -5.18939581e-09 2.09128567e-09] [-1.52475784e-09 -5.18939581e-09 -2.09128567e-09] [ 1.52475784e-09 -5.18939581e-09 2.09128567e-09] [-1.52475784e-09 -5.18939581e-09 -2.09128567e-09] [ 5.80825803e-09 5.43773874e-09 -8.04128056e-10] [-5.80825803e-09 5.43773874e-09 8.04128056e-10] [ 5.80825803e-09 5.43773874e-09 -8.04128056e-10] [-5.80825803e-09 5.43773874e-09 8.04128056e-10] [-5.80825803e-09 -5.43773874e-09 8.04128056e-10] [ 5.80825803e-09 -5.43773874e-09 -8.04128056e-10] [-5.80825803e-09 -5.43773874e-09 8.04128056e-10] [ 5.80825803e-09 -5.43773874e-09 -8.04128056e-10] [-2.67828553e-09 2.70854099e-09 1.62508039e-09] [ 2.67828553e-09 2.70854099e-09 -1.62508039e-09] [-2.67828553e-09 2.70854099e-09 1.62508039e-09] [ 2.67828553e-09 2.70854099e-09 -1.62508039e-09] [ 2.67828553e-09 -2.70854099e-09 -1.62508039e-09] [-2.67828553e-09 -2.70854099e-09 1.62508039e-09] [ 2.67828553e-09 -2.70854099e-09 -1.62508039e-09] [-2.67828553e-09 -2.70854099e-09 1.62508039e-09] [-2.47777221e-09 7.46053085e-09 1.60418916e-10] [ 2.47777221e-09 7.46053085e-09 -1.60418916e-10] [-2.47777221e-09 7.46053085e-09 1.60418916e-10] [ 2.47777221e-09 7.46053085e-09 -1.60418916e-10] [ 2.47777221e-09 -7.46053085e-09 -1.60418916e-10] [-2.47777221e-09 -7.46053085e-09 1.60418916e-10] [ 2.47777221e-09 -7.46053085e-09 -1.60418916e-10] [-2.47777221e-09 -7.46053085e-09 1.60418916e-10] [ 2.55576715e-09 1.42533365e-09 4.66482594e-09] [-2.55576715e-09 1.42533365e-09 -4.66482594e-09] [ 2.55576715e-09 1.42533365e-09 4.66482594e-09] [-2.55576715e-09 1.42533365e-09 -4.66482594e-09] [-2.55576715e-09 -1.42533365e-09 -4.66482594e-09] [ 2.55576715e-09 -1.42533365e-09 4.66482594e-09] [-2.55576715e-09 -1.42533365e-09 -4.66482594e-09] [ 2.55576715e-09 -1.42533365e-09 4.66482594e-09] [ 1.17513969e-09 -1.40518956e-09 -8.37395671e-10] [-1.17513969e-09 -1.40518956e-09 8.37395671e-10] [ 1.17513969e-09 -1.40518956e-09 -8.37395671e-10] [-1.17513969e-09 -1.40518956e-09 8.37395671e-10] [-1.17513969e-09 1.40518956e-09 8.37395671e-10] [ 1.17513969e-09 1.40518956e-09 -8.37395671e-10] [-1.17513969e-09 1.40518956e-09 8.37395671e-10] [ 1.17513969e-09 1.40518956e-09 -8.37395671e-10] [ 5.80596562e-10 1.47714267e-09 -3.86458771e-09] [-5.80596562e-10 1.47714267e-09 3.86458771e-09] [ 5.80596562e-10 1.47714267e-09 -3.86458771e-09] [-5.80596562e-10 1.47714267e-09 3.86458771e-09] [-5.80596562e-10 -1.47714267e-09 3.86458771e-09] [ 5.80596562e-10 -1.47714267e-09 -3.86458771e-09] [-5.80596562e-10 -1.47714267e-09 3.86458771e-09] [ 5.80596562e-10 -1.47714267e-09 -3.86458771e-09] [-1.85961067e-09 -7.05970715e-09 4.49821158e-10] [ 1.85961067e-09 -7.05970715e-09 -4.49821158e-10] [-1.85961067e-09 -7.05970715e-09 4.49821158e-10] [ 1.85961067e-09 -7.05970715e-09 -4.49821158e-10] [ 1.85961067e-09 7.05970715e-09 -4.49821158e-10] [-1.85961067e-09 7.05970715e-09 4.49821158e-10] [ 1.85961067e-09 7.05970715e-09 -4.49821158e-10] [-1.85961067e-09 7.05970715e-09 4.49821158e-10] [ 3.82147414e-09 -3.36238066e-09 -1.51730664e-09] [-3.82147414e-09 -3.36238066e-09 1.51730664e-09] [ 3.82147414e-09 -3.36238066e-09 -1.51730664e-09] [-3.82147414e-09 -3.36238066e-09 1.51730664e-09] [-3.82147414e-09 3.36238066e-09 1.51730664e-09] [ 3.82147414e-09 3.36238066e-09 -1.51730664e-09] [-3.82147414e-09 3.36238066e-09 1.51730664e-09] [ 3.82147414e-09 3.36238066e-09 -1.51730664e-09] [ 7.41537522e-09 -4.52429146e-09 2.94871260e-09] [-7.41537522e-09 -4.52429146e-09 -2.94871260e-09] [ 7.41537522e-09 -4.52429146e-09 2.94871260e-09] [-7.41537522e-09 -4.52429146e-09 -2.94871260e-09] [-7.41537522e-09 4.52429146e-09 -2.94871260e-09] [ 7.41537522e-09 4.52429146e-09 2.94871260e-09] [-7.41537522e-09 4.52429146e-09 -2.94871260e-09] [ 7.41537522e-09 4.52429146e-09 2.94871260e-09] [ 5.86676862e-09 -2.30241007e-09 -1.09189342e-09] [-5.86676862e-09 -2.30241007e-09 1.09189342e-09] [ 5.86676862e-09 -2.30241007e-09 -1.09189342e-09] [-5.86676862e-09 -2.30241007e-09 1.09189342e-09] [-5.86676862e-09 2.30241007e-09 1.09189342e-09] [ 5.86676862e-09 2.30241007e-09 -1.09189342e-09] [-5.86676862e-09 2.30241007e-09 1.09189342e-09] [ 5.86676862e-09 2.30241007e-09 -1.09189342e-09] [ 9.09565426e-10 -8.44567129e-09 2.46079850e-10] [-9.09565426e-10 -8.44567129e-09 -2.46079850e-10] [ 9.09565426e-10 -8.44567129e-09 2.46079850e-10] [-9.09565426e-10 -8.44567129e-09 -2.46079850e-10] [-9.09565426e-10 8.44567129e-09 -2.46079850e-10] [ 9.09565426e-10 8.44567129e-09 2.46079850e-10] [-9.09565426e-10 8.44567129e-09 -2.46079850e-10] [ 9.09565426e-10 8.44567129e-09 2.46079850e-10] [-2.07412036e-09 -1.99121939e-10 -2.05955011e-09] [ 2.07412036e-09 -1.99121939e-10 2.05955011e-09] [-2.07412036e-09 -1.99121939e-10 -2.05955011e-09] [ 2.07412036e-09 -1.99121939e-10 2.05955011e-09] [ 2.07412036e-09 1.99121939e-10 2.05955011e-09] [-2.07412036e-09 1.99121939e-10 -2.05955011e-09] [ 2.07412036e-09 1.99121939e-10 2.05955011e-09] [-2.07412036e-09 1.99121939e-10 -2.05955011e-09] [ 3.52133042e-09 7.22912084e-09 -2.11546280e-09] [-3.52133042e-09 7.22912084e-09 2.11546280e-09] [ 3.52133042e-09 7.22912084e-09 -2.11546280e-09] [-3.52133042e-09 7.22912084e-09 2.11546280e-09] [-3.52133042e-09 -7.22912084e-09 2.11546280e-09] [ 3.52133042e-09 -7.22912084e-09 -2.11546280e-09] [-3.52133042e-09 -7.22912084e-09 2.11546280e-09] [ 3.52133042e-09 -7.22912084e-09 -2.11546280e-09] [ 6.58190999e-09 3.66234413e-09 2.28951695e-09] [-6.58190999e-09 3.66234413e-09 -2.28951695e-09] [ 6.58190999e-09 3.66234413e-09 2.28951695e-09] [-6.58190999e-09 3.66234413e-09 -2.28951695e-09] [-6.58190999e-09 -3.66234413e-09 -2.28951695e-09] [ 6.58190999e-09 -3.66234413e-09 2.28951695e-09] [-6.58190999e-09 -3.66234413e-09 -2.28951695e-09] [ 6.58190999e-09 -3.66234413e-09 2.28951695e-09]] stress = [2.11080873e-11 9.44185889e-13 9.86187282e-12 1.60869659e-31 1.79551449e-11 1.86112797e-31] energy per atom = -4.4887863252980855 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0