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: ThreeBodyBondOrder_WR_WangRockett_1991_Si__MO_081872846741_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 16:12:06 -733.408733 2.3622 BFGS: 1 16:12:06 -734.589869 1.5914 BFGS: 2 16:12:06 -735.604332 0.9972 BFGS: 3 16:12:06 -736.009342 0.6345 BFGS: 4 16:12:06 -736.235582 0.5442 BFGS: 5 16:12:06 -736.807358 0.6324 BFGS: 6 16:12:06 -736.948103 0.4015 BFGS: 7 16:12:06 -737.092267 0.2184 BFGS: 8 16:12:06 -737.133932 0.2084 BFGS: 9 16:12:07 -737.189145 0.1357 BFGS: 10 16:12:07 -737.211756 0.1531 BFGS: 11 16:12:07 -737.237830 0.1437 BFGS: 12 16:12:07 -737.258296 0.1136 BFGS: 13 16:12:07 -737.278363 0.1147 BFGS: 14 16:12:07 -737.295664 0.1162 BFGS: 15 16:12:07 -737.311971 0.1164 BFGS: 16 16:12:07 -737.325817 0.1146 BFGS: 17 16:12:07 -737.337338 0.1147 BFGS: 18 16:12:07 -737.347124 0.1148 BFGS: 19 16:12:08 -737.355776 0.1139 BFGS: 20 16:12:08 -737.363163 0.1123 BFGS: 21 16:12:08 -737.369197 0.1109 BFGS: 22 16:12:09 -737.374032 0.1101 BFGS: 23 16:12:09 -737.378034 0.1100 BFGS: 24 16:12:10 -737.381449 0.1102 BFGS: 25 16:12:10 -737.384484 0.1098 BFGS: 26 16:12:10 -737.387412 0.1084 BFGS: 27 16:12:11 -737.390494 0.1056 BFGS: 28 16:12:11 -737.393919 0.1016 BFGS: 29 16:12:12 -737.397784 0.0967 BFGS: 30 16:12:12 -737.402044 0.0915 BFGS: 31 16:12:12 -737.406586 0.0868 BFGS: 32 16:12:12 -737.411453 0.0822 BFGS: 33 16:12:12 -737.416958 0.0770 BFGS: 34 16:12:13 -737.422625 0.0714 BFGS: 35 16:12:13 -737.428367 0.0805 BFGS: 36 16:12:13 -737.433861 0.0768 BFGS: 37 16:12:13 -737.438866 0.0639 BFGS: 38 16:12:13 -737.443329 0.0664 BFGS: 39 16:12:14 -737.447390 0.0724 BFGS: 40 16:12:14 -737.451299 0.0778 BFGS: 41 16:12:14 -737.455287 0.0827 BFGS: 42 16:12:14 -737.459452 0.0867 BFGS: 43 16:12:14 -737.463705 0.0897 BFGS: 44 16:12:14 -737.467735 0.0915 BFGS: 45 16:12:15 -737.470301 0.0909 BFGS: 46 16:12:15 -737.471893 0.0892 BFGS: 47 16:12:15 -737.473356 0.0872 BFGS: 48 16:12:15 -737.474644 0.0861 BFGS: 49 16:12:15 -737.476298 0.0859 BFGS: 50 16:12:16 -737.478058 0.0867 BFGS: 51 16:12:16 -737.479797 0.0875 BFGS: 52 16:12:16 -737.481458 0.0872 BFGS: 53 16:12:16 -737.483201 0.0854 BFGS: 54 16:12:16 -737.485011 0.0817 BFGS: 55 16:12:17 -737.486805 0.0771 BFGS: 56 16:12:17 -737.488633 0.0725 BFGS: 57 16:12:17 -737.490703 0.0683 BFGS: 58 16:12:17 -737.493143 0.0643 BFGS: 59 16:12:17 -737.495595 0.0610 BFGS: 60 16:12:18 -737.497993 0.0576 BFGS: 61 16:12:18 -737.500339 0.0535 BFGS: 62 16:12:18 -737.502664 0.0522 BFGS: 63 16:12:18 -737.505057 0.0534 BFGS: 64 16:12:18 -737.507542 0.0452 BFGS: 65 16:12:18 -737.509997 0.0376 BFGS: 66 16:12:19 -737.512015 0.0318 BFGS: 67 16:12:19 -737.513265 0.0258 BFGS: 68 16:12:19 -737.514203 0.0243 BFGS: 69 16:12:19 -737.514841 0.0242 BFGS: 70 16:12:19 -737.515435 0.0235 BFGS: 71 16:12:19 -737.515970 0.0218 BFGS: 72 16:12:20 -737.516495 0.0196 BFGS: 73 16:12:20 -737.517047 0.0197 BFGS: 74 16:12:20 -737.517699 0.0206 BFGS: 75 16:12:20 -737.518481 0.0258 BFGS: 76 16:12:20 -737.519347 0.0302 BFGS: 77 16:12:21 -737.520163 0.0243 BFGS: 78 16:12:21 -737.520817 0.0196 BFGS: 79 16:12:21 -737.521319 0.0147 BFGS: 80 16:12:21 -737.521746 0.0134 BFGS: 81 16:12:21 -737.522143 0.0152 BFGS: 82 16:12:21 -737.522510 0.0147 BFGS: 83 16:12:22 -737.522814 0.0131 BFGS: 84 16:12:22 -737.523027 0.0107 BFGS: 85 16:12:22 -737.523160 0.0106 BFGS: 86 16:12:22 -737.523248 0.0109 BFGS: 87 16:12:22 -737.523315 0.0110 BFGS: 88 16:12:22 -737.523370 0.0108 BFGS: 89 16:12:23 -737.523414 0.0105 BFGS: 90 16:12:23 -737.523452 0.0101 BFGS: 91 16:12:23 -737.523487 0.0099 BFGS: 92 16:12:23 -737.523527 0.0098 BFGS: 93 16:12:23 -737.523568 0.0099 BFGS: 94 16:12:24 -737.523608 0.0099 BFGS: 95 16:12:24 -737.523642 0.0099 BFGS: 96 16:12:24 -737.523675 0.0097 BFGS: 97 16:12:24 -737.523712 0.0094 BFGS: 98 16:12:24 -737.523754 0.0090 BFGS: 99 16:12:24 -737.523796 0.0090 BFGS: 100 16:12:25 -737.523833 0.0088 BFGS: 101 16:12:25 -737.523866 0.0087 BFGS: 102 16:12:25 -737.523900 0.0088 BFGS: 103 16:12:25 -737.523942 0.0090 BFGS: 104 16:12:25 -737.523993 0.0089 BFGS: 105 16:12:26 -737.524053 0.0087 BFGS: 106 16:12:26 -737.524125 0.0092 BFGS: 107 16:12:26 -737.524215 0.0095 BFGS: 108 16:12:26 -737.524324 0.0094 BFGS: 109 16:12:26 -737.524442 0.0089 BFGS: 110 16:12:26 -737.524562 0.0100 BFGS: 111 16:12:27 -737.524698 0.0094 BFGS: 112 16:12:27 -737.524888 0.0120 BFGS: 113 16:12:27 -737.525172 0.0134 BFGS: 114 16:12:27 -737.525510 0.0152 BFGS: 115 16:12:27 -737.525841 0.0144 BFGS: 116 16:12:28 -737.526132 0.0135 BFGS: 117 16:12:28 -737.526374 0.0138 BFGS: 118 16:12:28 -737.526592 0.0140 BFGS: 119 16:12:28 -737.526658 0.0202 BFGS: 120 16:12:28 -737.526789 0.0113 BFGS: 121 16:12:29 -737.526912 0.0108 BFGS: 122 16:12:29 -737.527023 0.0162 BFGS: 123 16:12:29 -737.527136 0.0074 BFGS: 124 16:12:29 -737.527172 0.0073 BFGS: 125 16:12:30 -737.527225 0.0070 BFGS: 126 16:12:30 -737.527252 0.0068 BFGS: 127 16:12:30 -737.527275 0.0066 BFGS: 128 16:12:30 -737.527297 0.0066 BFGS: 129 16:12:31 -737.527313 0.0066 BFGS: 130 16:12:31 -737.527326 0.0066 BFGS: 131 16:12:31 -737.527336 0.0066 BFGS: 132 16:12:31 -737.527343 0.0065 BFGS: 133 16:12:31 -737.527350 0.0065 BFGS: 134 16:12:32 -737.527360 0.0064 BFGS: 135 16:12:32 -737.527374 0.0063 BFGS: 136 16:12:32 -737.527390 0.0063 BFGS: 137 16:12:32 -737.527405 0.0062 BFGS: 138 16:12:32 -737.527420 0.0062 BFGS: 139 16:12:33 -737.527438 0.0060 BFGS: 140 16:12:33 -737.527462 0.0058 BFGS: 141 16:12:33 -737.527495 0.0054 BFGS: 142 16:12:33 -737.527537 0.0051 BFGS: 143 16:12:33 -737.527590 0.0055 BFGS: 144 16:12:34 -737.527654 0.0061 BFGS: 145 16:12:34 -737.527719 0.0065 BFGS: 146 16:12:34 -737.527772 0.0061 BFGS: 147 16:12:34 -737.527809 0.0046 BFGS: 148 16:12:35 -737.527841 0.0044 BFGS: 149 16:12:35 -737.527877 0.0042 BFGS: 150 16:12:35 -737.527915 0.0050 BFGS: 151 16:12:35 -737.527945 0.0045 BFGS: 152 16:12:35 -737.527963 0.0028 BFGS: 153 16:12:36 -737.527972 0.0024 BFGS: 154 16:12:36 -737.527980 0.0028 BFGS: 155 16:12:36 -737.527990 0.0034 BFGS: 156 16:12:36 -737.528001 0.0035 BFGS: 157 16:12:36 -737.528012 0.0029 BFGS: 158 16:12:37 -737.528020 0.0023 BFGS: 159 16:12:37 -737.528023 0.0018 BFGS: 160 16:12:37 -737.528025 0.0015 BFGS: 161 16:12:37 -737.528027 0.0012 BFGS: 162 16:12:37 -737.528029 0.0013 BFGS: 163 16:12:38 -737.528031 0.0011 BFGS: 164 16:12:38 -737.528032 0.0009 BFGS: 165 16:12:38 -737.528033 0.0009 BFGS: 166 16:12:38 -737.528033 0.0008 BFGS: 167 16:12:39 -737.528033 0.0007 BFGS: 168 16:12:39 -737.528033 0.0007 BFGS: 169 16:12:39 -737.528034 0.0006 BFGS: 170 16:12:39 -737.528034 0.0007 BFGS: 171 16:12:39 -737.528034 0.0006 BFGS: 172 16:12:40 -737.528034 0.0005 BFGS: 173 16:12:40 -737.528034 0.0005 BFGS: 174 16:12:40 -737.528034 0.0004 BFGS: 175 16:12:40 -737.528034 0.0005 BFGS: 176 16:12:40 -737.528035 0.0005 BFGS: 177 16:12:41 -737.528035 0.0005 BFGS: 178 16:12:41 -737.528035 0.0006 BFGS: 179 16:12:41 -737.528035 0.0005 BFGS: 180 16:12:41 -737.528035 0.0005 BFGS: 181 16:12:41 -737.528035 0.0005 BFGS: 182 16:12:42 -737.528035 0.0005 BFGS: 183 16:12:42 -737.528035 0.0005 BFGS: 184 16:12:42 -737.528035 0.0005 BFGS: 185 16:12:42 -737.528035 0.0005 BFGS: 186 16:12:42 -737.528035 0.0006 BFGS: 187 16:12:43 -737.528035 0.0006 BFGS: 188 16:12:43 -737.528035 0.0006 BFGS: 189 16:12:43 -737.528035 0.0006 BFGS: 190 16:12:43 -737.528035 0.0005 BFGS: 191 16:12:44 -737.528035 0.0005 BFGS: 192 16:12:44 -737.528035 0.0005 BFGS: 193 16:12:44 -737.528035 0.0005 BFGS: 194 16:12:44 -737.528035 0.0005 BFGS: 195 16:12:44 -737.528035 0.0005 BFGS: 196 16:12:45 -737.528035 0.0005 BFGS: 197 16:12:45 -737.528035 0.0005 BFGS: 198 16:12:45 -737.528035 0.0006 BFGS: 199 16:12:45 -737.528035 0.0006 BFGS: 200 16:12:46 -737.528035 0.0005 BFGS: 201 16:12:46 -737.528035 0.0005 BFGS: 202 16:12:46 -737.528035 0.0005 BFGS: 203 16:12:46 -737.528035 0.0005 BFGS: 204 16:12:46 -737.528035 0.0006 BFGS: 205 16:12:47 -737.528035 0.0007 BFGS: 206 16:12:47 -737.528036 0.0007 BFGS: 207 16:12:47 -737.528036 0.0005 BFGS: 208 16:12:47 -737.528036 0.0004 BFGS: 209 16:12:47 -737.528037 0.0005 BFGS: 210 16:12:48 -737.528037 0.0006 BFGS: 211 16:12:48 -737.528037 0.0006 BFGS: 212 16:12:48 -737.528038 0.0006 BFGS: 213 16:12:48 -737.528038 0.0003 BFGS: 214 16:12:48 -737.528038 0.0001 BFGS: 215 16:12:49 -737.528038 0.0001 BFGS: 216 16:12:49 -737.528038 0.0001 BFGS: 217 16:12:49 -737.528038 0.0001 BFGS: 218 16:12:49 -737.528038 0.0001 BFGS: 219 16:12:49 -737.528038 0.0000 BFGS: 220 16:12:49 -737.528038 0.0000 BFGS: 221 16:12:50 -737.528038 0.0000 BFGS: 222 16:12:50 -737.528038 0.0000 BFGS: 223 16:12:50 -737.528038 0.0000 BFGS: 224 16:12:50 -737.528038 0.0000 BFGS: 225 16:12:50 -737.528038 0.0000 BFGS: 226 16:12:51 -737.528038 0.0000 BFGS: 227 16:12:51 -737.528038 0.0000 BFGS: 228 16:12:51 -737.528038 0.0000 Minimization converged after 228 steps. Maximum force component: 5.278703509867532e-09 eV/Angstrom Maximum stress component: 1.83234824378951e-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 = [[1.43026083e-17 4.96292783e-01 2.50000000e-01] [5.00000000e-01 9.96292783e-01 2.50000000e-01] [0.00000000e+00 5.03707217e-01 7.50000000e-01] [5.00000000e-01 3.70721731e-03 7.50000000e-01] [3.16276999e-01 9.59822022e-01 6.08767676e-01] [6.83723001e-01 9.59822022e-01 8.91232324e-01] [8.16276999e-01 4.59822022e-01 6.08767676e-01] [1.83723001e-01 4.59822022e-01 8.91232324e-01] [6.83723001e-01 4.01779783e-02 3.91232324e-01] [3.16276999e-01 4.01779783e-02 1.08767676e-01] [1.83723001e-01 5.40177978e-01 3.91232324e-01] [8.16276999e-01 5.40177978e-01 1.08767676e-01] [1.48060969e-01 6.67682243e-02 7.96071363e-01] [8.51939031e-01 6.67682243e-02 7.03928637e-01] [6.48060969e-01 5.66768224e-01 7.96071363e-01] [3.51939031e-01 5.66768224e-01 7.03928637e-01] [8.51939031e-01 9.33231776e-01 2.03928637e-01] [1.48060969e-01 9.33231776e-01 2.96071363e-01] [3.51939031e-01 4.33231776e-01 2.03928637e-01] [6.48060969e-01 4.33231776e-01 2.96071363e-01] [1.49621762e-01 9.35780405e-01 6.70108466e-01] [8.50378238e-01 9.35780405e-01 8.29891534e-01] [6.49621762e-01 4.35780405e-01 6.70108466e-01] [3.50378238e-01 4.35780405e-01 8.29891534e-01] [8.50378238e-01 6.42195947e-02 3.29891534e-01] [1.49621762e-01 6.42195947e-02 1.70108466e-01] [3.50378238e-01 5.64219595e-01 3.29891534e-01] [6.49621762e-01 5.64219595e-01 1.70108466e-01] [9.16658029e-02 9.59282835e-01 4.92343925e-01] [9.08334197e-01 9.59282835e-01 7.65607514e-03] [5.91665803e-01 4.59282835e-01 4.92343925e-01] [4.08334197e-01 4.59282835e-01 7.65607514e-03] [9.08334197e-01 4.07171650e-02 5.07656075e-01] [9.16658029e-02 4.07171650e-02 9.92343925e-01] [4.08334197e-01 5.40717165e-01 5.07656075e-01] [5.91665803e-01 5.40717165e-01 9.92343925e-01] [6.08568747e-01 3.19945538e-01 7.97582664e-01] [3.91431253e-01 3.19945538e-01 7.02417336e-01] [1.08568747e-01 8.19945538e-01 7.97582664e-01] [8.91431253e-01 8.19945538e-01 7.02417336e-01] [3.91431253e-01 6.80054462e-01 2.02417336e-01] [6.08568747e-01 6.80054462e-01 2.97582664e-01] [8.91431253e-01 1.80054462e-01 2.02417336e-01] [1.08568747e-01 1.80054462e-01 2.97582664e-01] [5.40247462e-01 2.50245232e-01 6.81304489e-01] [4.59752538e-01 2.50245232e-01 8.18695511e-01] [4.02474621e-02 7.50245232e-01 6.81304489e-01] [9.59752538e-01 7.50245232e-01 8.18695511e-01] [4.59752538e-01 7.49754768e-01 3.18695511e-01] [5.40247462e-01 7.49754768e-01 1.81304489e-01] [9.59752538e-01 2.49754768e-01 3.18695511e-01] [4.02474621e-02 2.49754768e-01 1.81304489e-01] [7.71966409e-01 1.33575702e-01 6.44822434e-01] [2.28033591e-01 1.33575702e-01 8.55177566e-01] [2.71966409e-01 6.33575702e-01 6.44822434e-01] [7.28033591e-01 6.33575702e-01 8.55177566e-01] [2.28033591e-01 8.66424298e-01 3.55177566e-01] [7.71966409e-01 8.66424298e-01 1.44822434e-01] [7.28033591e-01 3.66424298e-01 3.55177566e-01] [2.71966409e-01 3.66424298e-01 1.44822434e-01] [2.59835264e-01 7.76310121e-01 7.50088693e-01] [7.40164736e-01 7.76310121e-01 7.49911307e-01] [7.59835264e-01 2.76310121e-01 7.50088693e-01] [2.40164736e-01 2.76310121e-01 7.49911307e-01] [7.40164736e-01 2.23689879e-01 2.49911307e-01] [2.59835264e-01 2.23689879e-01 2.50088693e-01] [2.40164736e-01 7.23689879e-01 2.49911307e-01] [7.59835264e-01 7.23689879e-01 2.50088693e-01] [6.77361009e-01 2.29413080e-01 8.70051488e-01] [3.22638991e-01 2.29413080e-01 6.29948512e-01] [1.77361009e-01 7.29413080e-01 8.70051488e-01] [8.22638991e-01 7.29413080e-01 6.29948512e-01] [3.22638991e-01 7.70586920e-01 1.29948512e-01] [6.77361009e-01 7.70586920e-01 3.70051488e-01] [8.22638991e-01 2.70586920e-01 1.29948512e-01] [1.77361009e-01 2.70586920e-01 3.70051488e-01] [6.90503021e-01 9.10550313e-02 7.64046290e-01] [3.09496979e-01 9.10550313e-02 7.35953710e-01] [1.90503021e-01 5.91055031e-01 7.64046290e-01] [8.09496979e-01 5.91055031e-01 7.35953710e-01] [3.09496979e-01 9.08944969e-01 2.35953710e-01] [6.90503021e-01 9.08944969e-01 2.64046290e-01] [8.09496979e-01 4.08944969e-01 2.35953710e-01] [1.90503021e-01 4.08944969e-01 2.64046290e-01] [5.50751712e-01 1.02689528e-01 6.04155987e-01] [4.49248288e-01 1.02689528e-01 8.95844013e-01] [5.07517118e-02 6.02689528e-01 6.04155987e-01] [9.49248288e-01 6.02689528e-01 8.95844013e-01] [4.49248288e-01 8.97310472e-01 3.95844013e-01] [5.50751712e-01 8.97310472e-01 1.04155987e-01] [9.49248288e-01 3.97310472e-01 3.95844013e-01] [5.07517118e-02 3.97310472e-01 1.04155987e-01] [2.35174164e-01 8.85678735e-01 5.91996273e-01] [7.64825836e-01 8.85678735e-01 9.08003727e-01] [7.35174164e-01 3.85678735e-01 5.91996273e-01] [2.64825836e-01 3.85678735e-01 9.08003727e-01] [7.64825836e-01 1.14321265e-01 4.08003727e-01] [2.35174164e-01 1.14321265e-01 9.19962734e-02] [2.64825836e-01 6.14321265e-01 4.08003727e-01] [7.35174164e-01 6.14321265e-01 9.19962734e-02] [5.37562230e-01 7.41176460e-01 8.11724029e-01] [4.62437770e-01 7.41176460e-01 6.88275971e-01] [3.75622303e-02 2.41176460e-01 8.11724029e-01] [9.62437770e-01 2.41176460e-01 6.88275971e-01] [4.62437770e-01 2.58823540e-01 1.88275971e-01] [5.37562230e-01 2.58823540e-01 3.11724029e-01] [9.62437770e-01 7.58823540e-01 1.88275971e-01] [3.75622303e-02 7.58823540e-01 3.11724029e-01] [4.75146600e-01 6.50292423e-01 4.96518497e-01] [5.24853400e-01 6.50292423e-01 3.48150255e-03] [9.75146600e-01 1.50292423e-01 4.96518497e-01] [2.48533995e-02 1.50292423e-01 3.48150255e-03] [5.24853400e-01 3.49707577e-01 5.03481503e-01] [4.75146600e-01 3.49707577e-01 9.96518497e-01] [2.48533995e-02 8.49707577e-01 5.03481503e-01] [9.75146600e-01 8.49707577e-01 9.96518497e-01] [6.04704488e-01 6.72973639e-01 6.73977834e-01] [3.95295512e-01 6.72973639e-01 8.26022166e-01] [1.04704488e-01 1.72973639e-01 6.73977834e-01] [8.95295512e-01 1.72973639e-01 8.26022166e-01] [3.95295512e-01 3.27026361e-01 3.26022166e-01] [6.04704488e-01 3.27026361e-01 1.73977834e-01] [8.95295512e-01 8.27026361e-01 3.26022166e-01] [1.04704488e-01 8.27026361e-01 1.73977834e-01] [5.65844975e-01 6.08299126e-01 4.87766585e-01] [4.34155025e-01 6.08299126e-01 1.22334152e-02] [6.58449747e-02 1.08299126e-01 4.87766585e-01] [9.34155025e-01 1.08299126e-01 1.22334152e-02] [4.34155025e-01 3.91700874e-01 5.12233415e-01] [5.65844975e-01 3.91700874e-01 9.87766585e-01] [9.34155025e-01 8.91700874e-01 5.12233415e-01] [6.58449747e-02 8.91700874e-01 9.87766585e-01] [4.51477096e-01 8.92104407e-01 6.37208421e-01] [5.48522904e-01 8.92104407e-01 8.62791579e-01] [9.51477096e-01 3.92104407e-01 6.37208421e-01] [4.85229036e-02 3.92104407e-01 8.62791579e-01] [5.48522904e-01 1.07895593e-01 3.62791579e-01] [4.51477096e-01 1.07895593e-01 1.37208421e-01] [4.85229036e-02 6.07895593e-01 3.62791579e-01] [9.51477096e-01 6.07895593e-01 1.37208421e-01] [6.66828155e-01 7.79883710e-01 6.08468956e-01] [3.33171845e-01 7.79883710e-01 8.91531044e-01] [1.66828155e-01 2.79883710e-01 6.08468956e-01] [8.33171845e-01 2.79883710e-01 8.91531044e-01] [3.33171845e-01 2.20116290e-01 3.91531044e-01] [6.66828155e-01 2.20116290e-01 1.08468956e-01] [8.33171845e-01 7.20116290e-01 3.91531044e-01] [1.66828155e-01 7.20116290e-01 1.08468956e-01] [6.28525290e-01 9.00532227e-01 7.22750982e-01] [3.71474710e-01 9.00532227e-01 7.77249018e-01] [1.28525290e-01 4.00532227e-01 7.22750982e-01] [8.71474710e-01 4.00532227e-01 7.77249018e-01] [3.71474710e-01 9.94677727e-02 2.77249018e-01] [6.28525290e-01 9.94677727e-02 2.22750982e-01] [8.71474710e-01 5.99467773e-01 2.77249018e-01] [1.28525290e-01 5.99467773e-01 2.22750982e-01] [6.33875913e-01 3.63873080e-02 5.99347293e-01] [3.66124087e-01 3.63873080e-02 9.00652707e-01] [1.33875913e-01 5.36387308e-01 5.99347293e-01] [8.66124087e-01 5.36387308e-01 9.00652707e-01] [3.66124087e-01 9.63612692e-01 4.00652707e-01] [6.33875913e-01 9.63612692e-01 9.93472927e-02] [8.66124087e-01 4.63612692e-01 4.00652707e-01] [1.33875913e-01 4.63612692e-01 9.93472927e-02]] cellpar = Cell([[25.225911411430726, 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-7.31506265e-10 -2.45947178e-09] [-1.72269148e-09 -7.31506265e-10 2.45947178e-09] [ 1.72269148e-09 -7.31506265e-10 -2.45947178e-09] [-1.72269148e-09 -7.31506265e-10 2.45947178e-09] [-3.52600160e-09 -2.57477915e-09 9.49878920e-10] [ 3.52600160e-09 -2.57477915e-09 -9.49878920e-10] [-3.52600160e-09 -2.57477915e-09 9.49878920e-10] [ 3.52600160e-09 -2.57477915e-09 -9.49878920e-10] [ 3.52600160e-09 2.57477915e-09 -9.49878920e-10] [-3.52600160e-09 2.57477915e-09 9.49878920e-10] [ 3.52600160e-09 2.57477915e-09 -9.49878920e-10] [-3.52600160e-09 2.57477915e-09 9.49878920e-10] [ 5.27870351e-09 2.21065456e-09 -2.21028009e-09] [-5.27870351e-09 2.21065456e-09 2.21028009e-09] [ 5.27870351e-09 2.21065456e-09 -2.21028009e-09] [-5.27870351e-09 2.21065456e-09 2.21028009e-09] [-5.27870351e-09 -2.21065456e-09 2.21028009e-09] [ 5.27870351e-09 -2.21065456e-09 -2.21028009e-09] [-5.27870351e-09 -2.21065456e-09 2.21028009e-09] [ 5.27870351e-09 -2.21065456e-09 -2.21028009e-09] [ 2.94206193e-09 3.58639052e-09 -1.36971635e-09] [-2.94206193e-09 3.58639052e-09 1.36971635e-09] [ 2.94206193e-09 3.58639052e-09 -1.36971635e-09] [-2.94206193e-09 3.58639052e-09 1.36971635e-09] [-2.94206193e-09 -3.58639052e-09 1.36971635e-09] [ 2.94206193e-09 -3.58639052e-09 -1.36971635e-09] [-2.94206193e-09 -3.58639052e-09 1.36971635e-09] [ 2.94206193e-09 -3.58639052e-09 -1.36971635e-09] [ 2.63145921e-09 -6.46039839e-10 -3.88824085e-09] [-2.63145921e-09 -6.46039839e-10 3.88824085e-09] [ 2.63145921e-09 -6.46039839e-10 -3.88824085e-09] [-2.63145921e-09 -6.46039839e-10 3.88824085e-09] [-2.63145921e-09 6.46039839e-10 3.88824085e-09] [ 2.63145921e-09 6.46039839e-10 -3.88824085e-09] [-2.63145921e-09 6.46039839e-10 3.88824085e-09] [ 2.63145921e-09 6.46039839e-10 -3.88824085e-09] [-3.52301170e-11 -1.67015324e-10 -1.18137961e-09] [ 3.52301170e-11 -1.67015324e-10 1.18137961e-09] [-3.52301170e-11 -1.67015324e-10 -1.18137961e-09] [ 3.52301170e-11 -1.67015324e-10 1.18137961e-09] [ 3.52301170e-11 1.67015324e-10 1.18137961e-09] [-3.52301170e-11 1.67015324e-10 -1.18137961e-09] [ 3.52301170e-11 1.67015324e-10 1.18137961e-09] [-3.52301170e-11 1.67015324e-10 -1.18137961e-09] [-1.06217252e-09 -5.45675933e-11 -3.96141590e-10] [ 1.06217252e-09 -5.45675933e-11 3.96141590e-10] [-1.06217252e-09 -5.45675933e-11 -3.96141590e-10] [ 1.06217252e-09 -5.45675933e-11 3.96141590e-10] [ 1.06217252e-09 5.45675933e-11 3.96141590e-10] [-1.06217252e-09 5.45675933e-11 -3.96141590e-10] [ 1.06217252e-09 5.45675933e-11 3.96141590e-10] [-1.06217252e-09 5.45675933e-11 -3.96141590e-10] [ 1.10991548e-09 -8.33693891e-10 -4.23814452e-10] [-1.10991548e-09 -8.33693891e-10 4.23814452e-10] [ 1.10991548e-09 -8.33693891e-10 -4.23814452e-10] [-1.10991548e-09 -8.33693891e-10 4.23814452e-10] [-1.10991548e-09 8.33693891e-10 4.23814452e-10] [ 1.10991548e-09 8.33693891e-10 -4.23814452e-10] [-1.10991548e-09 8.33693891e-10 4.23814452e-10] [ 1.10991548e-09 8.33693891e-10 -4.23814452e-10] [ 8.04264528e-10 -6.66070463e-10 1.34287082e-09] [-8.04264528e-10 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-1.83162585e-09] [-1.05996973e-09 1.10349192e-09 1.83162585e-09] [ 1.05996973e-09 1.10349192e-09 -1.83162585e-09] [-3.71410261e-10 1.28337559e-09 -1.71255074e-09] [ 3.71410261e-10 1.28337559e-09 1.71255074e-09] [-3.71410261e-10 1.28337559e-09 -1.71255074e-09] [ 3.71410261e-10 1.28337559e-09 1.71255074e-09] [ 3.71410261e-10 -1.28337559e-09 1.71255074e-09] [-3.71410261e-10 -1.28337559e-09 -1.71255074e-09] [ 3.71410261e-10 -1.28337559e-09 1.71255074e-09] [-3.71410261e-10 -1.28337559e-09 -1.71255074e-09] [ 2.50361889e-09 2.21328859e-09 -3.54964734e-09] [-2.50361889e-09 2.21328859e-09 3.54964734e-09] [ 2.50361889e-09 2.21328859e-09 -3.54964734e-09] [-2.50361889e-09 2.21328859e-09 3.54964734e-09] [-2.50361889e-09 -2.21328859e-09 3.54964734e-09] [ 2.50361889e-09 -2.21328859e-09 -3.54964734e-09] [-2.50361889e-09 -2.21328859e-09 3.54964734e-09] [ 2.50361889e-09 -2.21328859e-09 -3.54964734e-09] [ 2.28664597e-09 -3.11539263e-10 -4.16905992e-10] [-2.28664597e-09 -3.11539263e-10 4.16905992e-10] [ 2.28664597e-09 -3.11539263e-10 -4.16905992e-10] [-2.28664597e-09 -3.11539263e-10 4.16905992e-10] [-2.28664597e-09 3.11539263e-10 4.16905992e-10] [ 2.28664597e-09 3.11539263e-10 -4.16905992e-10] [-2.28664597e-09 3.11539263e-10 4.16905992e-10] [ 2.28664597e-09 3.11539263e-10 -4.16905992e-10] [-5.16243366e-09 3.79817915e-10 1.83804219e-09] [ 5.16243366e-09 3.79817915e-10 -1.83804219e-09] [-5.16243366e-09 3.79817915e-10 1.83804219e-09] [ 5.16243366e-09 3.79817915e-10 -1.83804219e-09] [ 5.16243366e-09 -3.79817915e-10 -1.83804219e-09] [-5.16243366e-09 -3.79817915e-10 1.83804219e-09] [ 5.16243366e-09 -3.79817915e-10 -1.83804219e-09] [-5.16243366e-09 -3.79817915e-10 1.83804219e-09] [ 3.32210539e-09 -3.96325917e-10 1.86518137e-09] [-3.32210539e-09 -3.96325917e-10 -1.86518137e-09] [ 3.32210539e-09 -3.96325917e-10 1.86518137e-09] [-3.32210539e-09 -3.96325917e-10 -1.86518137e-09] [-3.32210539e-09 3.96325917e-10 -1.86518137e-09] [ 3.32210539e-09 3.96325917e-10 1.86518137e-09] [-3.32210539e-09 3.96325917e-10 -1.86518137e-09] [ 3.32210539e-09 3.96325917e-10 1.86518137e-09] [-5.83831330e-10 3.01616334e-10 -1.15719805e-09] [ 5.83831330e-10 3.01616334e-10 1.15719805e-09] [-5.83831330e-10 3.01616334e-10 -1.15719805e-09] [ 5.83831330e-10 3.01616334e-10 1.15719805e-09] [ 5.83831330e-10 -3.01616334e-10 1.15719805e-09] [-5.83831330e-10 -3.01616334e-10 -1.15719805e-09] [ 5.83831330e-10 -3.01616334e-10 1.15719805e-09] [-5.83831330e-10 -3.01616334e-10 -1.15719805e-09] [ 2.45269022e-09 -1.34384390e-09 8.75669099e-10] [-2.45269022e-09 -1.34384390e-09 -8.75669099e-10] [ 2.45269022e-09 -1.34384390e-09 8.75669099e-10] [-2.45269022e-09 -1.34384390e-09 -8.75669099e-10] [-2.45269022e-09 1.34384390e-09 -8.75669099e-10] [ 2.45269022e-09 1.34384390e-09 8.75669099e-10] [-2.45269022e-09 1.34384390e-09 -8.75669099e-10] [ 2.45269022e-09 1.34384390e-09 8.75669099e-10] [-4.63021910e-11 4.22602825e-10 -1.64828474e-09] [ 4.63021910e-11 4.22602825e-10 1.64828474e-09] [-4.63021910e-11 4.22602825e-10 -1.64828474e-09] [ 4.63021910e-11 4.22602825e-10 1.64828474e-09] [ 4.63021910e-11 -4.22602825e-10 1.64828474e-09] [-4.63021910e-11 -4.22602825e-10 -1.64828474e-09] [ 4.63021910e-11 -4.22602825e-10 1.64828474e-09] [-4.63021910e-11 -4.22602825e-10 -1.64828474e-09]] stress = [ 4.40278680e-12 1.83234824e-11 5.07140397e-12 -2.31302926e-32 6.49569085e-12 8.12850665e-33] energy per atom = -4.4971221844465346 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0