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: EDIP_LAMMPS_JustoBazantKaxiras_1998_Si__MO_315965276297_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 16:09:23 -737.982798 0.7404 BFGS: 1 16:09:23 -738.279042 0.5414 BFGS: 2 16:09:23 -738.689353 0.4464 BFGS: 3 16:09:23 -738.794018 0.4425 BFGS: 4 16:09:23 -739.026825 0.3271 BFGS: 5 16:09:23 -739.087995 0.2221 BFGS: 6 16:09:23 -739.149685 0.1831 BFGS: 7 16:09:24 -739.181232 0.1711 BFGS: 8 16:09:24 -739.213199 0.1645 BFGS: 9 16:09:24 -739.226744 0.1675 BFGS: 10 16:09:24 -739.244643 0.1724 BFGS: 11 16:09:24 -739.265238 0.1757 BFGS: 12 16:09:24 -739.288622 0.1748 BFGS: 13 16:09:24 -739.309437 0.1696 BFGS: 14 16:09:25 -739.328577 0.1623 BFGS: 15 16:09:25 -739.346341 0.1562 BFGS: 16 16:09:25 -739.363282 0.1543 BFGS: 17 16:09:25 -739.378300 0.1596 BFGS: 18 16:09:26 -739.390943 0.1652 BFGS: 19 16:09:26 -739.401882 0.1703 BFGS: 20 16:09:26 -739.411802 0.1738 BFGS: 21 16:09:27 -739.421332 0.1743 BFGS: 22 16:09:27 -739.432281 0.1715 BFGS: 23 16:09:28 -739.446635 0.1660 BFGS: 24 16:09:29 -739.462065 0.1606 BFGS: 25 16:09:29 -739.476596 0.1570 BFGS: 26 16:09:29 -739.488716 0.1551 BFGS: 27 16:09:30 -739.500819 0.1540 BFGS: 28 16:09:30 -739.509719 0.1532 BFGS: 29 16:09:30 -739.521708 0.1522 BFGS: 30 16:09:31 -739.531497 0.1504 BFGS: 31 16:09:31 -739.543686 0.1474 BFGS: 32 16:09:31 -739.555412 0.1435 BFGS: 33 16:09:31 -739.566731 0.1390 BFGS: 34 16:09:32 -739.577171 0.1344 BFGS: 35 16:09:32 -739.587078 0.1298 BFGS: 36 16:09:32 -739.596573 0.1254 BFGS: 37 16:09:32 -739.605835 0.1212 BFGS: 38 16:09:33 -739.614926 0.1171 BFGS: 39 16:09:33 -739.623914 0.1131 BFGS: 40 16:09:33 -739.632818 0.1093 BFGS: 41 16:09:34 -739.641662 0.1056 BFGS: 42 16:09:34 -739.650445 0.1019 BFGS: 43 16:09:34 -739.659164 0.0983 BFGS: 44 16:09:35 -739.667804 0.0948 BFGS: 45 16:09:35 -739.676350 0.0912 BFGS: 46 16:09:35 -739.684786 0.0891 BFGS: 47 16:09:36 -739.693099 0.0915 BFGS: 48 16:09:36 -739.701279 0.0932 BFGS: 49 16:09:36 -739.709318 0.0944 BFGS: 50 16:09:36 -739.717215 0.0952 BFGS: 51 16:09:36 -739.724971 0.0957 BFGS: 52 16:09:37 -739.732589 0.0958 BFGS: 53 16:09:37 -739.740077 0.0957 BFGS: 54 16:09:37 -739.747442 0.0954 BFGS: 55 16:09:37 -739.754693 0.0947 BFGS: 56 16:09:37 -739.761840 0.0938 BFGS: 57 16:09:38 -739.768889 0.0925 BFGS: 58 16:09:38 -739.775849 0.0909 BFGS: 59 16:09:38 -739.782725 0.0888 BFGS: 60 16:09:38 -739.789519 0.0862 BFGS: 61 16:09:38 -739.796234 0.0830 BFGS: 62 16:09:39 -739.802867 0.0793 BFGS: 63 16:09:39 -739.809417 0.0749 BFGS: 64 16:09:39 -739.815877 0.0698 BFGS: 65 16:09:39 -739.822242 0.0639 BFGS: 66 16:09:39 -739.828504 0.0597 BFGS: 67 16:09:39 -739.834661 0.0581 BFGS: 68 16:09:40 -739.840717 0.0556 BFGS: 69 16:09:40 -739.846707 0.0520 BFGS: 70 16:09:40 -739.852727 0.0470 BFGS: 71 16:09:40 -739.859123 0.0482 BFGS: 72 16:09:40 -739.863865 0.0467 BFGS: 73 16:09:41 -739.870598 0.0460 BFGS: 74 16:09:41 -739.874909 0.0432 BFGS: 75 16:09:41 -739.877916 0.0390 BFGS: 76 16:09:41 -739.880821 0.0383 BFGS: 77 16:09:42 -739.883892 0.0359 BFGS: 78 16:09:42 -739.885886 0.0344 BFGS: 79 16:09:42 -739.887700 0.0333 BFGS: 80 16:09:42 -739.889240 0.0318 BFGS: 81 16:09:42 -739.890667 0.0295 BFGS: 82 16:09:43 -739.891822 0.0298 BFGS: 83 16:09:43 -739.893250 0.0293 BFGS: 84 16:09:43 -739.894559 0.0276 BFGS: 85 16:09:43 -739.895253 0.0258 BFGS: 86 16:09:43 -739.895724 0.0246 BFGS: 87 16:09:43 -739.896404 0.0233 BFGS: 88 16:09:44 -739.897507 0.0218 BFGS: 89 16:09:44 -739.898771 0.0206 BFGS: 90 16:09:44 -739.899657 0.0205 BFGS: 91 16:09:44 -739.900123 0.0209 BFGS: 92 16:09:45 -739.900461 0.0213 BFGS: 93 16:09:45 -739.900821 0.0214 BFGS: 94 16:09:45 -739.901145 0.0211 BFGS: 95 16:09:45 -739.901395 0.0207 BFGS: 96 16:09:45 -739.901630 0.0204 BFGS: 97 16:09:46 -739.901937 0.0202 BFGS: 98 16:09:46 -739.902327 0.0205 BFGS: 99 16:09:46 -739.902728 0.0211 BFGS: 100 16:09:46 -739.903083 0.0218 BFGS: 101 16:09:47 -739.903425 0.0223 BFGS: 102 16:09:47 -739.903813 0.0225 BFGS: 103 16:09:47 -739.904253 0.0222 BFGS: 104 16:09:47 -739.904680 0.0214 BFGS: 105 16:09:47 -739.905028 0.0206 BFGS: 106 16:09:47 -739.905298 0.0201 BFGS: 107 16:09:48 -739.905525 0.0199 BFGS: 108 16:09:48 -739.905737 0.0199 BFGS: 109 16:09:48 -739.905948 0.0200 BFGS: 110 16:09:49 -739.906164 0.0200 BFGS: 111 16:09:49 -739.906387 0.0199 BFGS: 112 16:09:49 -739.906625 0.0196 BFGS: 113 16:09:50 -739.906886 0.0193 BFGS: 114 16:09:50 -739.907164 0.0189 BFGS: 115 16:09:50 -739.907446 0.0185 BFGS: 116 16:09:50 -739.907727 0.0183 BFGS: 117 16:09:51 -739.908020 0.0180 BFGS: 118 16:09:51 -739.908326 0.0177 BFGS: 119 16:09:51 -739.908624 0.0172 BFGS: 120 16:09:51 -739.908900 0.0167 BFGS: 121 16:09:51 -739.909177 0.0162 BFGS: 122 16:09:51 -739.909474 0.0157 BFGS: 123 16:09:52 -739.909766 0.0152 BFGS: 124 16:09:52 -739.910000 0.0147 BFGS: 125 16:09:52 -739.910185 0.0143 BFGS: 126 16:09:52 -739.910389 0.0138 BFGS: 127 16:09:52 -739.910693 0.0129 BFGS: 128 16:09:53 -739.911151 0.0157 BFGS: 129 16:09:53 -739.911735 0.0182 BFGS: 130 16:09:53 -739.912293 0.0167 BFGS: 131 16:09:53 -739.912672 0.0110 BFGS: 132 16:09:53 -739.912876 0.0084 BFGS: 133 16:09:54 -739.912997 0.0073 BFGS: 134 16:09:54 -739.913108 0.0090 BFGS: 135 16:09:54 -739.913254 0.0116 BFGS: 136 16:09:54 -739.913460 0.0131 BFGS: 137 16:09:54 -739.913697 0.0115 BFGS: 138 16:09:55 -739.913878 0.0081 BFGS: 139 16:09:55 -739.913978 0.0078 BFGS: 140 16:09:55 -739.914044 0.0075 BFGS: 141 16:09:55 -739.914118 0.0065 BFGS: 142 16:09:55 -739.914207 0.0076 BFGS: 143 16:09:55 -739.914299 0.0077 BFGS: 144 16:09:56 -739.914378 0.0054 BFGS: 145 16:09:56 -739.914437 0.0055 BFGS: 146 16:09:56 -739.914482 0.0049 BFGS: 147 16:09:56 -739.914518 0.0042 BFGS: 148 16:09:56 -739.914552 0.0037 BFGS: 149 16:09:57 -739.914588 0.0042 BFGS: 150 16:09:57 -739.914625 0.0046 BFGS: 151 16:09:57 -739.914653 0.0038 BFGS: 152 16:09:57 -739.914668 0.0033 BFGS: 153 16:09:57 -739.914677 0.0033 BFGS: 154 16:09:57 -739.914684 0.0034 BFGS: 155 16:09:58 -739.914689 0.0034 BFGS: 156 16:09:58 -739.914693 0.0035 BFGS: 157 16:09:58 -739.914697 0.0035 BFGS: 158 16:09:58 -739.914700 0.0035 BFGS: 159 16:09:59 -739.914702 0.0035 BFGS: 160 16:09:59 -739.914705 0.0034 BFGS: 161 16:09:59 -739.914707 0.0034 BFGS: 162 16:10:00 -739.914709 0.0034 BFGS: 163 16:10:00 -739.914712 0.0034 BFGS: 164 16:10:00 -739.914715 0.0033 BFGS: 165 16:10:00 -739.914720 0.0032 BFGS: 166 16:10:00 -739.914728 0.0031 BFGS: 167 16:10:01 -739.914743 0.0038 BFGS: 168 16:10:01 -739.914762 0.0038 BFGS: 169 16:10:01 -739.914782 0.0031 BFGS: 170 16:10:01 -739.914800 0.0031 BFGS: 171 16:10:02 -739.914816 0.0033 BFGS: 172 16:10:02 -739.914833 0.0032 BFGS: 173 16:10:02 -739.914851 0.0035 BFGS: 174 16:10:02 -739.914868 0.0029 BFGS: 175 16:10:02 -739.914881 0.0027 BFGS: 176 16:10:02 -739.914887 0.0019 BFGS: 177 16:10:03 -739.914890 0.0019 BFGS: 178 16:10:03 -739.914891 0.0019 BFGS: 179 16:10:03 -739.914893 0.0019 BFGS: 180 16:10:03 -739.914894 0.0019 BFGS: 181 16:10:03 -739.914895 0.0019 BFGS: 182 16:10:03 -739.914896 0.0018 BFGS: 183 16:10:04 -739.914897 0.0018 BFGS: 184 16:10:04 -739.914898 0.0017 BFGS: 185 16:10:04 -739.914898 0.0016 BFGS: 186 16:10:04 -739.914899 0.0016 BFGS: 187 16:10:04 -739.914901 0.0014 BFGS: 188 16:10:05 -739.914903 0.0015 BFGS: 189 16:10:05 -739.914906 0.0013 BFGS: 190 16:10:05 -739.914909 0.0010 BFGS: 191 16:10:05 -739.914910 0.0007 BFGS: 192 16:10:05 -739.914911 0.0006 BFGS: 193 16:10:05 -739.914912 0.0006 BFGS: 194 16:10:05 -739.914912 0.0006 BFGS: 195 16:10:06 -739.914913 0.0006 BFGS: 196 16:10:06 -739.914914 0.0006 BFGS: 197 16:10:06 -739.914915 0.0005 BFGS: 198 16:10:06 -739.914915 0.0005 BFGS: 199 16:10:07 -739.914915 0.0004 BFGS: 200 16:10:07 -739.914915 0.0004 BFGS: 201 16:10:07 -739.914916 0.0004 BFGS: 202 16:10:07 -739.914916 0.0004 BFGS: 203 16:10:07 -739.914916 0.0002 BFGS: 204 16:10:07 -739.914916 0.0001 BFGS: 205 16:10:08 -739.914916 0.0001 BFGS: 206 16:10:08 -739.914916 0.0001 BFGS: 207 16:10:08 -739.914916 0.0000 BFGS: 208 16:10:08 -739.914916 0.0000 BFGS: 209 16:10:08 -739.914916 0.0000 BFGS: 210 16:10:09 -739.914916 0.0000 BFGS: 211 16:10:09 -739.914916 0.0000 BFGS: 212 16:10:09 -739.914916 0.0000 BFGS: 213 16:10:09 -739.914916 0.0000 BFGS: 214 16:10:09 -739.914916 0.0000 BFGS: 215 16:10:09 -739.914916 0.0000 BFGS: 216 16:10:10 -739.914916 0.0000 BFGS: 217 16:10:10 -739.914916 0.0000 BFGS: 218 16:10:10 -739.914916 0.0000 BFGS: 219 16:10:11 -739.914916 0.0000 BFGS: 220 16:10:11 -739.914916 0.0000 BFGS: 221 16:10:11 -739.914916 0.0000 BFGS: 222 16:10:12 -739.914916 0.0000 BFGS: 223 16:10:12 -739.914916 0.0000 BFGS: 224 16:10:12 -739.914916 0.0000 BFGS: 225 16:10:12 -739.914916 0.0000 BFGS: 226 16:10:12 -739.914916 0.0000 BFGS: 227 16:10:13 -739.914916 0.0000 BFGS: 228 16:10:13 -739.914916 0.0000 BFGS: 229 16:10:13 -739.914916 0.0000 BFGS: 230 16:10:14 -739.914916 0.0000 BFGS: 231 16:10:14 -739.914916 0.0000 Minimization converged after 231 steps. Maximum force component: 8.566133210749505e-09 eV/Angstrom Maximum stress component: 2.9519610643726e-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 = [[3.03912029e-17 5.00388499e-01 2.50000000e-01] [5.00000000e-01 3.88499433e-04 2.50000000e-01] [0.00000000e+00 4.99611501e-01 7.50000000e-01] [5.00000000e-01 9.99611501e-01 7.50000000e-01] [3.07939369e-01 9.64151336e-01 5.89925072e-01] [6.92060631e-01 9.64151336e-01 9.10074928e-01] [8.07939369e-01 4.64151336e-01 5.89925072e-01] [1.92060631e-01 4.64151336e-01 9.10074928e-01] [6.92060631e-01 3.58486643e-02 4.10074928e-01] [3.07939369e-01 3.58486643e-02 8.99250720e-02] [1.92060631e-01 5.35848664e-01 4.10074928e-01] [8.07939369e-01 5.35848664e-01 8.99250720e-02] [1.44170687e-01 6.55925872e-02 7.96298239e-01] [8.55829313e-01 6.55925872e-02 7.03701761e-01] [6.44170687e-01 5.65592587e-01 7.96298239e-01] [3.55829313e-01 5.65592587e-01 7.03701761e-01] [8.55829313e-01 9.34407413e-01 2.03701761e-01] [1.44170687e-01 9.34407413e-01 2.96298239e-01] [3.55829313e-01 4.34407413e-01 2.03701761e-01] [6.44170687e-01 4.34407413e-01 2.96298239e-01] [1.45684785e-01 9.31404664e-01 6.69846693e-01] [8.54315215e-01 9.31404664e-01 8.30153307e-01] [6.45684785e-01 4.31404664e-01 6.69846693e-01] [3.54315215e-01 4.31404664e-01 8.30153307e-01] [8.54315215e-01 6.85953361e-02 3.30153307e-01] [1.45684785e-01 6.85953361e-02 1.69846693e-01] [3.54315215e-01 5.68595336e-01 3.30153307e-01] [6.45684785e-01 5.68595336e-01 1.69846693e-01] [9.09196126e-02 9.57592518e-01 4.92234377e-01] [9.09080387e-01 9.57592518e-01 7.76562323e-03] [5.90919613e-01 4.57592518e-01 4.92234377e-01] [4.09080387e-01 4.57592518e-01 7.76562323e-03] [9.09080387e-01 4.24074823e-02 5.07765623e-01] [9.09196126e-02 4.24074823e-02 9.92234377e-01] [4.09080387e-01 5.42407482e-01 5.07765623e-01] [5.90919613e-01 5.42407482e-01 9.92234377e-01] [6.06499572e-01 3.16054097e-01 8.02475008e-01] [3.93500428e-01 3.16054097e-01 6.97524992e-01] [1.06499572e-01 8.16054097e-01 8.02475008e-01] [8.93500428e-01 8.16054097e-01 6.97524992e-01] [3.93500428e-01 6.83945903e-01 1.97524992e-01] [6.06499572e-01 6.83945903e-01 3.02475008e-01] [8.93500428e-01 1.83945903e-01 1.97524992e-01] [1.06499572e-01 1.83945903e-01 3.02475008e-01] [5.39210849e-01 2.47235644e-01 6.81180597e-01] [4.60789151e-01 2.47235644e-01 8.18819403e-01] [3.92108488e-02 7.47235644e-01 6.81180597e-01] [9.60789151e-01 7.47235644e-01 8.18819403e-01] [4.60789151e-01 7.52764356e-01 3.18819403e-01] [5.39210849e-01 7.52764356e-01 1.81180597e-01] [9.60789151e-01 2.52764356e-01 3.18819403e-01] [3.92108488e-02 2.52764356e-01 1.81180597e-01] [7.75416082e-01 1.26550291e-01 6.42810071e-01] [2.24583918e-01 1.26550291e-01 8.57189929e-01] [2.75416082e-01 6.26550291e-01 6.42810071e-01] [7.24583918e-01 6.26550291e-01 8.57189929e-01] [2.24583918e-01 8.73449709e-01 3.57189929e-01] [7.75416082e-01 8.73449709e-01 1.42810071e-01] [7.24583918e-01 3.73449709e-01 3.57189929e-01] [2.75416082e-01 3.73449709e-01 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1.83285317e-09] [ 3.10545783e-09 1.83830462e-09 -1.83285317e-09] [-3.10545783e-09 1.83830462e-09 1.83285317e-09] [-7.49177329e-12 1.60996000e-09 -6.27088414e-09] [ 7.49177329e-12 1.60996000e-09 6.27088414e-09] [-7.49177329e-12 1.60996000e-09 -6.27088414e-09] [ 7.49177329e-12 1.60996000e-09 6.27088414e-09] [ 7.49177329e-12 -1.60996000e-09 6.27088414e-09] [-7.49177329e-12 -1.60996000e-09 -6.27088414e-09] [ 7.49177329e-12 -1.60996000e-09 6.27088414e-09] [-7.49177329e-12 -1.60996000e-09 -6.27088414e-09] [-2.01770096e-09 -2.07021184e-09 -1.87533470e-09] [ 2.01770096e-09 -2.07021184e-09 1.87533470e-09] [-2.01770096e-09 -2.07021184e-09 -1.87533470e-09] [ 2.01770096e-09 -2.07021184e-09 1.87533470e-09] [ 2.01770096e-09 2.07021184e-09 1.87533470e-09] [-2.01770096e-09 2.07021184e-09 -1.87533470e-09] [ 2.01770096e-09 2.07021184e-09 1.87533470e-09] [-2.01770096e-09 2.07021184e-09 -1.87533470e-09] [-3.36553891e-09 1.22134364e-09 -4.39421276e-09] [ 3.36553891e-09 1.22134364e-09 4.39421276e-09] [-3.36553891e-09 1.22134364e-09 -4.39421276e-09] [ 3.36553891e-09 1.22134364e-09 4.39421276e-09] [ 3.36553891e-09 -1.22134364e-09 4.39421276e-09] [-3.36553891e-09 -1.22134364e-09 -4.39421276e-09] [ 3.36553891e-09 -1.22134364e-09 4.39421276e-09] [-3.36553891e-09 -1.22134364e-09 -4.39421276e-09] [ 3.40761731e-09 -2.41526011e-09 5.31227323e-09] [-3.40761731e-09 -2.41526011e-09 -5.31227323e-09] [ 3.40761731e-09 -2.41526011e-09 5.31227323e-09] [-3.40761731e-09 -2.41526011e-09 -5.31227323e-09] [-3.40761731e-09 2.41526011e-09 -5.31227323e-09] [ 3.40761731e-09 2.41526011e-09 5.31227323e-09] [-3.40761731e-09 2.41526011e-09 -5.31227323e-09] [ 3.40761731e-09 2.41526011e-09 5.31227323e-09] [-1.23551605e-09 2.51614897e-10 3.31914804e-09] [ 1.23551605e-09 2.51614897e-10 -3.31914804e-09] [-1.23551605e-09 2.51614897e-10 3.31914804e-09] [ 1.23551605e-09 2.51614897e-10 -3.31914804e-09] [ 1.23551605e-09 -2.51614897e-10 -3.31914804e-09] [-1.23551605e-09 -2.51614897e-10 3.31914804e-09] [ 1.23551605e-09 -2.51614897e-10 -3.31914804e-09] [-1.23551605e-09 -2.51614897e-10 3.31914804e-09] [-8.24111996e-10 -1.37884246e-09 5.38634988e-09] [ 8.24111996e-10 -1.37884246e-09 -5.38634988e-09] [-8.24111996e-10 -1.37884246e-09 5.38634988e-09] [ 8.24111996e-10 -1.37884246e-09 -5.38634988e-09] [ 8.24111996e-10 1.37884246e-09 -5.38634988e-09] [-8.24111996e-10 1.37884246e-09 5.38634988e-09] [ 8.24111996e-10 1.37884246e-09 -5.38634988e-09] [-8.24111996e-10 1.37884246e-09 5.38634988e-09] [-2.16478560e-09 3.58496130e-10 -9.20655039e-10] [ 2.16478560e-09 3.58496130e-10 9.20655039e-10] [-2.16478560e-09 3.58496130e-10 -9.20655039e-10] [ 2.16478560e-09 3.58496130e-10 9.20655039e-10] [ 2.16478560e-09 -3.58496130e-10 9.20655039e-10] [-2.16478560e-09 -3.58496130e-10 -9.20655039e-10] [ 2.16478560e-09 -3.58496130e-10 9.20655039e-10] [-2.16478560e-09 -3.58496130e-10 -9.20655039e-10] [-2.39363921e-09 -5.45387584e-10 4.23346524e-09] [ 2.39363921e-09 -5.45387584e-10 -4.23346524e-09] [-2.39363921e-09 -5.45387584e-10 4.23346524e-09] [ 2.39363921e-09 -5.45387584e-10 -4.23346524e-09] [ 2.39363921e-09 5.45387584e-10 -4.23346524e-09] [-2.39363921e-09 5.45387584e-10 4.23346524e-09] [ 2.39363921e-09 5.45387584e-10 -4.23346524e-09] [-2.39363921e-09 5.45387584e-10 4.23346524e-09]] stress = [ 2.52836914e-11 -2.95196106e-11 -2.40821892e-11 6.05971411e-32 8.32785141e-12 2.69656115e-31] energy per atom = -4.511676317574771 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0