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 09:36:09 -735.448626 0.603926 BFGS: 1 09:36:09 -735.596939 0.449040 BFGS: 2 09:36:09 -735.745964 0.218143 BFGS: 3 09:36:09 -735.770170 0.235295 BFGS: 4 09:36:10 -735.851717 0.213475 BFGS: 5 09:36:10 -735.875835 0.190885 BFGS: 6 09:36:10 -735.895918 0.185716 BFGS: 7 09:36:10 -735.908469 0.185307 BFGS: 8 09:36:10 -735.919332 0.187503 BFGS: 9 09:36:10 -735.926567 0.189500 BFGS: 10 09:36:10 -735.933912 0.189746 BFGS: 11 09:36:10 -735.943288 0.186689 BFGS: 12 09:36:11 -735.956175 0.178535 BFGS: 13 09:36:11 -735.970891 0.166698 BFGS: 14 09:36:11 -735.985487 0.154857 BFGS: 15 09:36:11 -735.999802 0.144086 BFGS: 16 09:36:12 -736.013208 0.134758 BFGS: 17 09:36:12 -736.025235 0.126825 BFGS: 18 09:36:13 -736.035740 0.120037 BFGS: 19 09:36:13 -736.045071 0.113988 BFGS: 20 09:36:15 -736.054227 0.108003 BFGS: 21 09:36:16 -736.063618 0.101829 BFGS: 22 09:36:16 -736.074154 0.093510 BFGS: 23 09:36:17 -736.082774 0.084686 BFGS: 24 09:36:17 -736.089943 0.075688 BFGS: 25 09:36:17 -736.096357 0.067108 BFGS: 26 09:36:17 -736.103165 0.065653 BFGS: 27 09:36:18 -736.110109 0.063165 BFGS: 28 09:36:18 -736.117108 0.061186 BFGS: 29 09:36:18 -736.122927 0.054609 BFGS: 30 09:36:18 -736.126764 0.046996 BFGS: 31 09:36:19 -736.130068 0.047503 BFGS: 32 09:36:19 -736.132732 0.040726 BFGS: 33 09:36:19 -736.135123 0.034846 BFGS: 34 09:36:20 -736.137029 0.035020 BFGS: 35 09:36:20 -736.138553 0.038044 BFGS: 36 09:36:20 -736.139733 0.039700 BFGS: 37 09:36:21 -736.140592 0.039756 BFGS: 38 09:36:21 -736.141191 0.038871 BFGS: 39 09:36:22 -736.141691 0.037868 BFGS: 40 09:36:22 -736.142216 0.037196 BFGS: 41 09:36:23 -736.142769 0.037199 BFGS: 42 09:36:23 -736.143286 0.037882 BFGS: 43 09:36:24 -736.143734 0.038776 BFGS: 44 09:36:24 -736.144139 0.039356 BFGS: 45 09:36:25 -736.144533 0.039306 BFGS: 46 09:36:26 -736.144922 0.038578 BFGS: 47 09:36:26 -736.145326 0.037411 BFGS: 48 09:36:27 -736.145789 0.036102 BFGS: 49 09:36:28 -736.146328 0.034972 BFGS: 50 09:36:29 -736.146893 0.034337 BFGS: 51 09:36:30 -736.147412 0.034204 BFGS: 52 09:36:31 -736.147888 0.034191 BFGS: 53 09:36:31 -736.148393 0.033838 BFGS: 54 09:36:32 -736.148990 0.032740 BFGS: 55 09:36:33 -736.149683 0.030716 BFGS: 56 09:36:34 -736.150427 0.028068 BFGS: 57 09:36:35 -736.151182 0.025432 BFGS: 58 09:36:36 -736.151941 0.023300 BFGS: 59 09:36:37 -736.152708 0.023995 BFGS: 60 09:36:39 -736.153492 0.025988 BFGS: 61 09:36:39 -736.154296 0.028392 BFGS: 62 09:36:41 -736.155119 0.025519 BFGS: 63 09:36:42 -736.155970 0.024194 BFGS: 64 09:36:43 -736.156868 0.025464 BFGS: 65 09:36:44 -736.157803 0.029131 BFGS: 66 09:36:45 -736.158671 0.026697 BFGS: 67 09:36:46 -736.159340 0.019673 BFGS: 68 09:36:48 -736.159796 0.015402 BFGS: 69 09:36:49 -736.160131 0.014170 BFGS: 70 09:36:50 -736.160397 0.015645 BFGS: 71 09:36:51 -736.160578 0.010229 BFGS: 72 09:36:52 -736.160672 0.006846 BFGS: 73 09:36:53 -736.160720 0.005783 BFGS: 74 09:36:54 -736.160757 0.006178 BFGS: 75 09:36:55 -736.160791 0.005310 BFGS: 76 09:36:56 -736.160820 0.003950 BFGS: 77 09:36:57 -736.160841 0.002926 BFGS: 78 09:36:57 -736.160856 0.002900 BFGS: 79 09:36:59 -736.160865 0.002857 BFGS: 80 09:36:59 -736.160873 0.002485 BFGS: 81 09:37:00 -736.160880 0.002346 BFGS: 82 09:37:01 -736.160886 0.001929 BFGS: 83 09:37:02 -736.160891 0.001833 BFGS: 84 09:37:03 -736.160895 0.001786 BFGS: 85 09:37:04 -736.160897 0.001762 BFGS: 86 09:37:05 -736.160900 0.001766 BFGS: 87 09:37:06 -736.160902 0.001794 BFGS: 88 09:37:07 -736.160904 0.001829 BFGS: 89 09:37:07 -736.160906 0.001849 BFGS: 90 09:37:08 -736.160908 0.001832 BFGS: 91 09:37:09 -736.160909 0.001780 BFGS: 92 09:37:10 -736.160910 0.001718 BFGS: 93 09:37:11 -736.160911 0.001662 BFGS: 94 09:37:12 -736.160911 0.001615 BFGS: 95 09:37:12 -736.160912 0.001585 BFGS: 96 09:37:13 -736.160913 0.001576 BFGS: 97 09:37:13 -736.160914 0.001580 BFGS: 98 09:37:14 -736.160915 0.001580 BFGS: 99 09:37:15 -736.160916 0.001559 BFGS: 100 09:37:16 -736.160917 0.001510 BFGS: 101 09:37:17 -736.160919 0.001433 BFGS: 102 09:37:18 -736.160920 0.001327 BFGS: 103 09:37:18 -736.160923 0.001743 BFGS: 104 09:37:19 -736.160926 0.001831 BFGS: 105 09:37:19 -736.160930 0.001522 BFGS: 106 09:37:20 -736.160934 0.001458 BFGS: 107 09:37:22 -736.160937 0.001349 BFGS: 108 09:37:22 -736.160940 0.001746 BFGS: 109 09:37:23 -736.160943 0.001608 BFGS: 110 09:37:23 -736.160945 0.001185 BFGS: 111 09:37:24 -736.160947 0.001214 BFGS: 112 09:37:24 -736.160949 0.001530 BFGS: 113 09:37:25 -736.160951 0.001654 BFGS: 114 09:37:26 -736.160953 0.001518 BFGS: 115 09:37:26 -736.160955 0.001134 BFGS: 116 09:37:27 -736.160956 0.000618 BFGS: 117 09:37:28 -736.160956 0.000428 BFGS: 118 09:37:29 -736.160956 0.000402 BFGS: 119 09:37:30 -736.160956 0.000377 BFGS: 120 09:37:31 -736.160957 0.000406 BFGS: 121 09:37:32 -736.160957 0.000402 BFGS: 122 09:37:33 -736.160957 0.000240 BFGS: 123 09:37:33 -736.160957 0.000202 BFGS: 124 09:37:34 -736.160957 0.000221 BFGS: 125 09:37:35 -736.160957 0.000267 BFGS: 126 09:37:36 -736.160957 0.000206 BFGS: 127 09:37:36 -736.160957 0.000159 BFGS: 128 09:37:37 -736.160957 0.000116 BFGS: 129 09:37:38 -736.160957 0.000092 BFGS: 130 09:37:39 -736.160957 0.000082 BFGS: 131 09:37:40 -736.160957 0.000083 BFGS: 132 09:37:40 -736.160957 0.000092 BFGS: 133 09:37:41 -736.160957 0.000070 BFGS: 134 09:37:42 -736.160957 0.000064 BFGS: 135 09:37:43 -736.160957 0.000065 BFGS: 136 09:37:44 -736.160957 0.000066 BFGS: 137 09:37:44 -736.160957 0.000066 BFGS: 138 09:37:45 -736.160957 0.000065 BFGS: 139 09:37:46 -736.160957 0.000065 BFGS: 140 09:37:47 -736.160957 0.000064 BFGS: 141 09:37:47 -736.160957 0.000064 BFGS: 142 09:37:48 -736.160957 0.000063 BFGS: 143 09:37:49 -736.160957 0.000063 BFGS: 144 09:37:50 -736.160957 0.000062 BFGS: 145 09:37:51 -736.160957 0.000061 BFGS: 146 09:37:52 -736.160957 0.000060 BFGS: 147 09:37:53 -736.160957 0.000059 BFGS: 148 09:37:54 -736.160957 0.000057 BFGS: 149 09:37:55 -736.160957 0.000052 BFGS: 150 09:37:56 -736.160957 0.000052 BFGS: 151 09:37:57 -736.160957 0.000057 BFGS: 152 09:37:58 -736.160957 0.000061 BFGS: 153 09:37:59 -736.160957 0.000076 BFGS: 154 09:38:00 -736.160957 0.000077 BFGS: 155 09:38:01 -736.160957 0.000053 BFGS: 156 09:38:02 -736.160957 0.000034 BFGS: 157 09:38:03 -736.160957 0.000021 BFGS: 158 09:38:04 -736.160957 0.000011 BFGS: 159 09:38:05 -736.160957 0.000008 BFGS: 160 09:38:05 -736.160957 0.000005 BFGS: 161 09:38:06 -736.160957 0.000004 BFGS: 162 09:38:07 -736.160957 0.000005 BFGS: 163 09:38:08 -736.160957 0.000005 BFGS: 164 09:38:09 -736.160957 0.000004 BFGS: 165 09:38:10 -736.160957 0.000002 BFGS: 166 09:38:12 -736.160957 0.000001 BFGS: 167 09:38:13 -736.160957 0.000001 BFGS: 168 09:38:14 -736.160957 0.000000 BFGS: 169 09:38:16 -736.160957 0.000000 BFGS: 170 09:38:17 -736.160957 0.000000 BFGS: 171 09:38:18 -736.160957 0.000000 BFGS: 172 09:38:19 -736.160957 0.000000 BFGS: 173 09:38:20 -736.160957 0.000000 BFGS: 174 09:38:21 -736.160957 0.000000 BFGS: 175 09:38:23 -736.160957 0.000000 BFGS: 176 09:38:23 -736.160957 0.000000 BFGS: 177 09:38:24 -736.160957 0.000000 BFGS: 178 09:38:25 -736.160957 0.000000 BFGS: 179 09:38:26 -736.160957 0.000000 BFGS: 180 09:38:26 -736.160957 0.000000 BFGS: 181 09:38:27 -736.160957 0.000000 BFGS: 182 09:38:28 -736.160957 0.000000 BFGS: 183 09:38:29 -736.160957 0.000000 BFGS: 184 09:38:30 -736.160957 0.000000 BFGS: 185 09:38:31 -736.160957 0.000000 BFGS: 186 09:38:32 -736.160957 0.000000 BFGS: 187 09:38:33 -736.160957 0.000000 BFGS: 188 09:38:35 -736.160957 0.000000 BFGS: 189 09:38:36 -736.160957 0.000000 BFGS: 190 09:38:37 -736.160957 0.000000 BFGS: 191 09:38:38 -736.160957 0.000000 BFGS: 192 09:38:39 -736.160957 0.000000 BFGS: 193 09:38:40 -736.160957 0.000000 BFGS: 194 09:38:41 -736.160957 0.000000 BFGS: 195 09:38:43 -736.160957 0.000000 BFGS: 196 09:38:44 -736.160957 0.000000 BFGS: 197 09:38:44 -736.160957 0.000000 BFGS: 198 09:38:45 -736.160957 0.000000 BFGS: 199 09:38:45 -736.160957 0.000000 BFGS: 200 09:38:46 -736.160957 0.000000 BFGS: 201 09:38:47 -736.160957 0.000000 BFGS: 202 09:38:48 -736.160957 0.000000 BFGS: 203 09:38:49 -736.160957 0.000000 BFGS: 204 09:38:50 -736.160957 0.000000 BFGS: 205 09:38:51 -736.160957 0.000000 BFGS: 206 09:38:51 -736.160957 0.000000 BFGS: 207 09:38:51 -736.160957 0.000000 BFGS: 208 09:38:52 -736.160957 0.000000 Minimization converged after 208 steps. Maximum force component: 9.045385071947173e-09 eV/Angstrom Maximum stress component: 2.110746370441252e-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 = [[1.20257651e-17 4.98176917e-01 2.50000000e-01] [5.00000000e-01 9.98176917e-01 2.50000000e-01] [1.00000000e+00 5.01823083e-01 7.50000000e-01] [5.00000000e-01 1.82308268e-03 7.50000000e-01] [3.10414805e-01 9.63221579e-01 6.01108905e-01] [6.89585195e-01 9.63221579e-01 8.98891095e-01] [8.10414805e-01 4.63221579e-01 6.01108905e-01] [1.89585195e-01 4.63221579e-01 8.98891095e-01] [6.89585195e-01 3.67784212e-02 3.98891095e-01] [3.10414805e-01 3.67784212e-02 1.01108905e-01] [1.89585195e-01 5.36778421e-01 3.98891095e-01] [8.10414805e-01 5.36778421e-01 1.01108905e-01] [1.46053861e-01 6.55317632e-02 8.00875995e-01] [8.53946139e-01 6.55317632e-02 6.99124005e-01] [6.46053861e-01 5.65531763e-01 8.00875995e-01] [3.53946139e-01 5.65531763e-01 6.99124005e-01] [8.53946139e-01 9.34468237e-01 1.99124005e-01] [1.46053861e-01 9.34468237e-01 3.00875995e-01] [3.53946139e-01 4.34468237e-01 1.99124005e-01] [6.46053861e-01 4.34468237e-01 3.00875995e-01] [1.47537263e-01 9.33024168e-01 6.75080689e-01] [8.52462737e-01 9.33024168e-01 8.24919311e-01] [6.47537263e-01 4.33024168e-01 6.75080689e-01] [3.52462737e-01 4.33024168e-01 8.24919311e-01] [8.52462737e-01 6.69758318e-02 3.24919311e-01] [1.47537263e-01 6.69758318e-02 1.75080689e-01] [3.52462737e-01 5.66975832e-01 3.24919311e-01] [6.47537263e-01 5.66975832e-01 1.75080689e-01] [9.06369558e-02 9.58933691e-01 4.97453209e-01] [9.09363044e-01 9.58933691e-01 2.54679052e-03] [5.90636956e-01 4.58933691e-01 4.97453209e-01] [4.09363044e-01 4.58933691e-01 2.54679052e-03] [9.09363044e-01 4.10663094e-02 5.02546791e-01] [9.06369558e-02 4.10663094e-02 9.97453209e-01] [4.09363044e-01 5.41066309e-01 5.02546791e-01] [5.90636956e-01 5.41066309e-01 9.97453209e-01] [6.07129856e-01 3.16293089e-01 8.04163790e-01] [3.92870144e-01 3.16293089e-01 6.95836210e-01] [1.07129856e-01 8.16293089e-01 8.04163790e-01] [8.92870144e-01 8.16293089e-01 6.95836210e-01] [3.92870144e-01 6.83706911e-01 1.95836210e-01] [6.07129856e-01 6.83706911e-01 3.04163790e-01] [8.92870144e-01 1.83706911e-01 1.95836210e-01] [1.07129856e-01 1.83706911e-01 3.04163790e-01] [5.40337999e-01 2.47215550e-01 6.82642710e-01] [4.59662001e-01 2.47215550e-01 8.17357290e-01] [4.03379992e-02 7.47215550e-01 6.82642710e-01] [9.59662001e-01 7.47215550e-01 8.17357290e-01] [4.59662001e-01 7.52784450e-01 3.17357290e-01] [5.40337999e-01 7.52784450e-01 1.82642710e-01] [9.59662001e-01 2.52784450e-01 3.17357290e-01] [4.03379992e-02 2.52784450e-01 1.82642710e-01] [7.74602274e-01 1.29039607e-01 6.37097256e-01] [2.25397726e-01 1.29039607e-01 8.62902744e-01] [2.74602274e-01 6.29039607e-01 6.37097256e-01] [7.25397726e-01 6.29039607e-01 8.62902744e-01] [2.25397726e-01 8.70960393e-01 3.62902744e-01] [7.74602274e-01 8.70960393e-01 1.37097256e-01] [7.25397726e-01 3.70960393e-01 3.62902744e-01] [2.74602274e-01 3.70960393e-01 1.37097256e-01] [2.54694200e-01 7.65680163e-01 7.52534776e-01] [7.45305800e-01 7.65680163e-01 7.47465224e-01] [7.54694200e-01 2.65680163e-01 7.52534776e-01] [2.45305800e-01 2.65680163e-01 7.47465224e-01] [7.45305800e-01 2.34319837e-01 2.47465224e-01] [2.54694200e-01 2.34319837e-01 2.52534776e-01] [2.45305800e-01 7.34319837e-01 2.47465224e-01] [7.54694200e-01 7.34319837e-01 2.52534776e-01] [6.74762624e-01 2.26370684e-01 8.84045843e-01] [3.25237376e-01 2.26370684e-01 6.15954157e-01] [1.74762624e-01 7.26370684e-01 8.84045843e-01] [8.25237376e-01 7.26370684e-01 6.15954157e-01] [3.25237376e-01 7.73629316e-01 1.15954157e-01] [6.74762624e-01 7.73629316e-01 3.84045843e-01] [8.25237376e-01 2.73629316e-01 1.15954157e-01] [1.74762624e-01 2.73629316e-01 3.84045843e-01] [6.95142485e-01 9.32552249e-02 7.67522919e-01] [3.04857515e-01 9.32552249e-02 7.32477081e-01] [1.95142485e-01 5.93255225e-01 7.67522919e-01] [8.04857515e-01 5.93255225e-01 7.32477081e-01] [3.04857515e-01 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-4.52435779e-09 -2.94868724e-09] [ 7.41538611e-09 -4.52435779e-09 2.94868724e-09] [-7.41538611e-09 -4.52435779e-09 -2.94868724e-09] [-7.41538611e-09 4.52435779e-09 -2.94868724e-09] [ 7.41538611e-09 4.52435779e-09 2.94868724e-09] [-7.41538611e-09 4.52435779e-09 -2.94868724e-09] [ 7.41538611e-09 4.52435779e-09 2.94868724e-09] [ 5.86672932e-09 -2.30235409e-09 -1.09181801e-09] [-5.86672932e-09 -2.30235409e-09 1.09181801e-09] [ 5.86672932e-09 -2.30235409e-09 -1.09181801e-09] [-5.86672932e-09 -2.30235409e-09 1.09181801e-09] [-5.86672932e-09 2.30235409e-09 1.09181801e-09] [ 5.86672932e-09 2.30235409e-09 -1.09181801e-09] [-5.86672932e-09 2.30235409e-09 1.09181801e-09] [ 5.86672932e-09 2.30235409e-09 -1.09181801e-09] [ 9.09601895e-10 -8.44564444e-09 2.46008941e-10] [-9.09601895e-10 -8.44564444e-09 -2.46008941e-10] [ 9.09601895e-10 -8.44564444e-09 2.46008941e-10] [-9.09601895e-10 -8.44564444e-09 -2.46008941e-10] [-9.09601895e-10 8.44564444e-09 -2.46008941e-10] [ 9.09601895e-10 8.44564444e-09 2.46008941e-10] [-9.09601895e-10 8.44564444e-09 -2.46008941e-10] [ 9.09601895e-10 8.44564444e-09 2.46008941e-10] [-2.07404007e-09 -1.99086351e-10 -2.05957486e-09] [ 2.07404007e-09 -1.99086351e-10 2.05957486e-09] [-2.07404007e-09 -1.99086351e-10 -2.05957486e-09] [ 2.07404007e-09 -1.99086351e-10 2.05957486e-09] [ 2.07404007e-09 1.99086351e-10 2.05957486e-09] [-2.07404007e-09 1.99086351e-10 -2.05957486e-09] [ 2.07404007e-09 1.99086351e-10 2.05957486e-09] [-2.07404007e-09 1.99086351e-10 -2.05957486e-09] [ 3.52135694e-09 7.22911355e-09 -2.11545709e-09] [-3.52135694e-09 7.22911355e-09 2.11545709e-09] [ 3.52135694e-09 7.22911355e-09 -2.11545709e-09] [-3.52135694e-09 7.22911355e-09 2.11545709e-09] [-3.52135694e-09 -7.22911355e-09 2.11545709e-09] [ 3.52135694e-09 -7.22911355e-09 -2.11545709e-09] [-3.52135694e-09 -7.22911355e-09 2.11545709e-09] [ 3.52135694e-09 -7.22911355e-09 -2.11545709e-09] [ 6.58193931e-09 3.66237181e-09 2.28948859e-09] [-6.58193931e-09 3.66237181e-09 -2.28948859e-09] [ 6.58193931e-09 3.66237181e-09 2.28948859e-09] [-6.58193931e-09 3.66237181e-09 -2.28948859e-09] [-6.58193931e-09 -3.66237181e-09 -2.28948859e-09] [ 6.58193931e-09 -3.66237181e-09 2.28948859e-09] [-6.58193931e-09 -3.66237181e-09 -2.28948859e-09] [ 6.58193931e-09 -3.66237181e-09 2.28948859e-09]] stress = [ 2.11074637e-11 9.43897663e-13 9.86254824e-12 -1.11048143e-31 1.79563545e-11 -1.28461619e-31] energy per atom = -4.488786325298075 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0