element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB5C2_aP32_2_2i_10i_be3i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3121', '1.0429972', '0.90619658', '81.4657', '84.8904', '69.5232', '0.97127232', '0.28634167', '0.88952091', '0.54154437', '0.17907748', '0.68359548', '0.89954245', '0.039867596', '0.25140484', '0.39881354', '0.51341215', '0.74801532', '0.34758436', '0.74175359', '0.02394655', '0.69536981', '0.56523004', '0.87918659', '0.77355791', '0.62253698', '0.47845873', '0.81002745', '0.91861989', '0.61565122', '0.30048927', '0.11246898', '0.92632539', '0.84240142', '0.24435074', '0.55031107', '0.50191015', '0.86543536', '0.67292103', '0.0038954767', '0.59790901', '0.78130601', '0.75299418', '0.72063101', '0.69834653', '0.80156893', '0.42969912', '0.37424781', '0.31625586', '0.9206846', '0.83960345'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.97127232 0.28634167 0.88952091] [0.54154437 0.17907748 0.68359548] [0.89954245 0.0398676 0.25140484] [0.39881354 0.51341215 0.74801532] [0.34758436 0.74175359 0.02394655] [0.69536981 0.56523004 0.87918659] [0.77355791 0.62253698 0.47845873] [0.81002745 0.91861989 0.61565122] [0.30048927 0.11246898 0.92632539] [0.84240142 0.24435074 0.55031107] [0.50191015 0.86543536 0.67292103] [0.00389548 0.59790901 0.78130601] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.75299418 0.72063101 0.69834653] [0.80156893 0.42969912 0.37424781] [0.31625586 0.9206846 0.83960345]] spacegroup = 2 cell = [[7.3121, 0, 0], [2.6679638417643, 7.1446113392569, 0], [0.59013721675955, 0.82929080244785, 6.5475599478257]] ========================================= Step Time Energy fmax BFGS: 0 10:56:10 -524.648596 3.5377 BFGS: 1 10:56:10 -526.119817 1.1516 BFGS: 2 10:56:10 -526.359939 0.6873 BFGS: 3 10:56:11 -526.448476 0.6412 BFGS: 4 10:56:11 -526.538774 0.3597 BFGS: 5 10:56:11 -526.563574 0.3229 BFGS: 6 10:56:11 -526.579580 0.3192 BFGS: 7 10:56:11 -526.593249 0.3163 BFGS: 8 10:56:11 -526.610394 0.3073 BFGS: 9 10:56:11 -526.626935 0.2910 BFGS: 10 10:56:11 -526.648186 0.2949 BFGS: 11 10:56:11 -526.668649 0.3580 BFGS: 12 10:56:11 -526.688670 0.3574 BFGS: 13 10:56:11 -526.707209 0.3142 BFGS: 14 10:56:11 -526.726505 0.2473 BFGS: 15 10:56:11 -526.744001 0.2131 BFGS: 16 10:56:11 -526.758462 0.2169 BFGS: 17 10:56:11 -526.772497 0.2195 BFGS: 18 10:56:11 -526.787093 0.2141 BFGS: 19 10:56:11 -526.799420 0.1952 BFGS: 20 10:56:11 -526.810751 0.1963 BFGS: 21 10:56:11 -526.822365 0.1940 BFGS: 22 10:56:11 -526.831278 0.1812 BFGS: 23 10:56:11 -526.839461 0.1592 BFGS: 24 10:56:11 -526.848447 0.1412 BFGS: 25 10:56:11 -526.855685 0.1364 BFGS: 26 10:56:11 -526.863724 0.1493 BFGS: 27 10:56:11 -526.869848 0.1742 BFGS: 28 10:56:11 -526.877441 0.1852 BFGS: 29 10:56:11 -526.883804 0.1399 BFGS: 30 10:56:11 -526.888232 0.1131 BFGS: 31 10:56:11 -526.891458 0.1055 BFGS: 32 10:56:11 -526.893451 0.0986 BFGS: 33 10:56:11 -526.896387 0.0919 BFGS: 34 10:56:11 -526.898640 0.0912 BFGS: 35 10:56:11 -526.901477 0.0923 BFGS: 36 10:56:11 -526.904088 0.0782 BFGS: 37 10:56:11 -526.906585 0.0751 BFGS: 38 10:56:11 -526.907672 0.0781 BFGS: 39 10:56:11 -526.909285 0.0780 BFGS: 40 10:56:11 -526.911429 0.0767 BFGS: 41 10:56:11 -526.913045 0.0795 BFGS: 42 10:56:11 -526.915642 0.0866 BFGS: 43 10:56:11 -526.919092 0.0885 BFGS: 44 10:56:11 -526.921248 0.0904 BFGS: 45 10:56:11 -526.924667 0.0788 BFGS: 46 10:56:11 -526.927234 0.1005 BFGS: 47 10:56:11 -526.929202 0.1151 BFGS: 48 10:56:11 -526.932123 0.1273 BFGS: 49 10:56:11 -526.935514 0.1417 BFGS: 50 10:56:11 -526.940577 0.1448 BFGS: 51 10:56:11 -526.947336 0.1456 BFGS: 52 10:56:11 -526.955950 0.1450 BFGS: 53 10:56:11 -526.965384 0.1441 BFGS: 54 10:56:11 -526.974809 0.1433 BFGS: 55 10:56:11 -526.985708 0.1431 BFGS: 56 10:56:11 -526.995724 0.1438 BFGS: 57 10:56:11 -527.005449 0.1446 BFGS: 58 10:56:11 -527.014782 0.1441 BFGS: 59 10:56:11 -527.022050 0.1397 BFGS: 60 10:56:11 -527.029933 0.1246 BFGS: 61 10:56:11 -527.036919 0.1178 BFGS: 62 10:56:11 -527.047141 0.1031 BFGS: 63 10:56:11 -527.057708 0.1313 BFGS: 64 10:56:11 -527.064547 0.1146 BFGS: 65 10:56:11 -527.067896 0.0856 BFGS: 66 10:56:11 -527.069699 0.0716 BFGS: 67 10:56:12 -527.072139 0.0774 BFGS: 68 10:56:12 -527.074820 0.0817 BFGS: 69 10:56:12 -527.078220 0.0819 BFGS: 70 10:56:12 -527.079673 0.0809 BFGS: 71 10:56:12 -527.080946 0.0753 BFGS: 72 10:56:12 -527.081803 0.0704 BFGS: 73 10:56:12 -527.082433 0.0647 BFGS: 74 10:56:12 -527.082535 0.0628 BFGS: 75 10:56:12 -527.082702 0.0598 BFGS: 76 10:56:12 -527.084222 0.0579 BFGS: 77 10:56:12 -527.083411 0.0587 BFGS: 78 10:56:12 -527.085010 0.0631 BFGS: 79 10:56:12 -527.085960 0.0592 BFGS: 80 10:56:12 -527.086207 0.0641 BFGS: 81 10:56:12 -527.086923 0.0868 BFGS: 82 10:56:12 -527.087969 0.0899 BFGS: 83 10:56:12 -527.089238 0.0693 BFGS: 84 10:56:12 -527.090955 0.0590 BFGS: 85 10:56:12 -527.091955 0.0631 BFGS: 86 10:56:12 -527.092466 0.0515 BFGS: 87 10:56:12 -527.092300 0.0349 BFGS: 88 10:56:12 -527.092682 0.0311 BFGS: 89 10:56:12 -527.092977 0.0267 BFGS: 90 10:56:12 -527.093248 0.0222 BFGS: 91 10:56:12 -527.093359 0.0203 BFGS: 92 10:56:12 -527.093699 0.0218 BFGS: 93 10:56:12 -527.093507 0.0224 BFGS: 94 10:56:12 -527.094057 0.0271 BFGS: 95 10:56:12 -527.094620 0.0269 BFGS: 96 10:56:12 -527.094871 0.0276 BFGS: 97 10:56:12 -527.095323 0.0270 BFGS: 98 10:56:12 -527.094746 0.0282 BFGS: 99 10:56:12 -527.095297 0.0297 BFGS: 100 10:56:12 -527.094487 0.0343 BFGS: 101 10:56:12 -527.094116 0.0286 BFGS: 102 10:56:12 -527.094041 0.0248 BFGS: 103 10:56:12 -527.094389 0.0281 BFGS: 104 10:56:12 -527.094723 0.0350 BFGS: 105 10:56:12 -527.094393 0.0404 BFGS: 106 10:56:12 -527.095218 0.0478 BFGS: 107 10:56:12 -527.096709 0.0428 BFGS: 108 10:56:12 -527.096151 0.0473 BFGS: 109 10:56:12 -527.096134 0.0398 BFGS: 110 10:56:12 -527.096855 0.0389 BFGS: 111 10:56:12 -527.097706 0.0383 BFGS: 112 10:56:12 -527.099204 0.0368 BFGS: 113 10:56:12 -527.099512 0.0342 BFGS: 114 10:56:12 -527.100776 0.0319 BFGS: 115 10:56:12 -527.101336 0.0281 BFGS: 116 10:56:12 -527.101244 0.0317 BFGS: 117 10:56:12 -527.101800 0.0270 BFGS: 118 10:56:12 -527.102026 0.0251 BFGS: 119 10:56:12 -527.102958 0.0255 BFGS: 120 10:56:12 -527.103883 0.0275 BFGS: 121 10:56:12 -527.104050 0.0263 BFGS: 122 10:56:13 -527.104177 0.0172 BFGS: 123 10:56:13 -527.103923 0.0105 BFGS: 124 10:56:13 -527.103936 0.0101 BFGS: 125 10:56:13 -527.103672 0.0099 BFGS: 126 10:56:13 -527.103674 0.0097 BFGS: 127 10:56:13 -527.103674 0.0093 BFGS: 128 10:56:13 -527.103698 0.0086 BFGS: 129 10:56:13 -527.103721 0.0090 BFGS: 130 10:56:13 -527.103748 0.0094 BFGS: 131 10:56:13 -527.103762 0.0074 BFGS: 132 10:56:13 -527.103783 0.0064 BFGS: 133 10:56:13 -527.103784 0.0071 BFGS: 134 10:56:13 -527.103786 0.0056 BFGS: 135 10:56:13 -527.103805 0.0043 BFGS: 136 10:56:13 -527.103809 0.0031 BFGS: 137 10:56:13 -527.103820 0.0024 BFGS: 138 10:56:13 -527.103822 0.0013 BFGS: 139 10:56:13 -527.103830 0.0008 BFGS: 140 10:56:13 -527.103827 0.0005 BFGS: 141 10:56:13 -527.103827 0.0004 BFGS: 142 10:56:13 -527.103828 0.0003 BFGS: 143 10:56:13 -527.103825 0.0002 BFGS: 144 10:56:13 -527.103822 0.0002 BFGS: 145 10:56:13 -527.103830 0.0001 BFGS: 146 10:56:13 -527.103825 0.0001 BFGS: 147 10:56:13 -527.103832 0.0001 BFGS: 148 10:56:13 -527.103833 0.0001 BFGS: 149 10:56:13 -527.103829 0.0001 BFGS: 150 10:56:13 -527.103832 0.0000 BFGS: 151 10:56:13 -527.103830 0.0000 BFGS: 152 10:56:13 -527.103830 0.0000 BFGS: 153 10:56:14 -527.103829 0.0000 BFGS: 154 10:56:14 -527.103834 0.0000 BFGS: 155 10:56:14 -527.103828 0.0000 BFGS: 156 10:56:14 -527.103831 0.0000 BFGS: 157 10:56:14 -527.103830 0.0000 BFGS: 158 10:56:14 -527.103829 0.0000 BFGS: 159 10:56:14 -527.103827 0.0000 BFGS: 160 10:56:14 -527.103828 0.0000 BFGS: 161 10:56:14 -527.103830 0.0000 BFGS: 162 10:56:14 -527.103829 0.0000 BFGS: 163 10:56:14 -527.103828 0.0000 BFGS: 164 10:56:14 -527.103826 0.0000 BFGS: 165 10:56:14 -527.103824 0.0000 BFGS: 166 10:56:14 -527.103828 0.0000 BFGS: 167 10:56:14 -527.103823 0.0000 BFGS: 168 10:56:14 -527.103827 0.0000 BFGS: 169 10:56:14 -527.103827 0.0000 BFGS: 170 10:56:14 -527.103827 0.0000 BFGS: 171 10:56:15 -527.103825 0.0000 BFGS: 172 10:56:15 -527.103826 0.0000 BFGS: 173 10:56:15 -527.103829 0.0000 BFGS: 174 10:56:15 -527.103826 0.0000 BFGS: 175 10:56:15 -527.103830 0.0000 BFGS: 176 10:56:15 -527.103823 0.0000 BFGS: 177 10:56:15 -527.103829 0.0000 BFGS: 178 10:56:15 -527.103826 0.0000 BFGS: 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-527.103826 0.0000 BFGS: 206 10:56:17 -527.103823 0.0000 BFGS: 207 10:56:17 -527.103824 0.0000 BFGS: 208 10:56:17 -527.103825 0.0000 BFGS: 209 10:56:17 -527.103824 0.0000 BFGS: 210 10:56:17 -527.103826 0.0000 BFGS: 211 10:56:17 -527.103823 0.0000 BFGS: 212 10:56:17 -527.103825 0.0000 BFGS: 213 10:56:17 -527.103826 0.0000 BFGS: 214 10:56:17 -527.103823 0.0000 BFGS: 215 10:56:17 -527.103828 0.0000 BFGS: 216 10:56:17 -527.103826 0.0000 BFGS: 217 10:56:18 -527.103823 0.0000 BFGS: 218 10:56:18 -527.103828 0.0000 BFGS: 219 10:56:18 -527.103821 0.0000 BFGS: 220 10:56:18 -527.103827 0.0000 BFGS: 221 10:56:18 -527.103821 0.0000 BFGS: 222 10:56:18 -527.103822 0.0000 BFGS: 223 10:56:18 -527.103827 0.0000 BFGS: 224 10:56:18 -527.103823 0.0000 BFGS: 225 10:56:18 -527.103822 0.0000 BFGS: 226 10:56:18 -527.103825 0.0000 BFGS: 227 10:56:18 -527.103825 0.0000 BFGS: 228 10:56:18 -527.103825 0.0000 BFGS: 229 10:56:18 -527.103825 0.0000 BFGS: 230 10:56:18 -527.103825 0.0000 BFGS: 231 10:56:18 -527.103819 0.0000 BFGS: 232 10:56:18 -527.103827 0.0000 BFGS: 233 10:56:18 -527.103825 0.0000 BFGS: 234 10:56:18 -527.103822 0.0000 BFGS: 235 10:56:18 -527.103823 0.0000 BFGS: 236 10:56:18 -527.103825 0.0000 BFGS: 237 10:56:19 -527.103824 0.0000 BFGS: 238 10:56:19 -527.103825 0.0000 BFGS: 239 10:56:19 -527.103823 0.0000 BFGS: 240 10:56:19 -527.103824 0.0000 BFGS: 241 10:56:19 -527.103822 0.0000 BFGS: 242 10:56:19 -527.103827 0.0000 BFGS: 243 10:56:19 -527.103820 0.0000 BFGS: 244 10:56:19 -527.103822 0.0000 BFGS: 245 10:56:19 -527.103825 0.0000 BFGS: 246 10:56:19 -527.103823 0.0000 BFGS: 247 10:56:19 -527.103824 0.0000 BFGS: 248 10:56:19 -527.103826 0.0000 BFGS: 249 10:56:19 -527.103821 0.0000 BFGS: 250 10:56:19 -527.103825 0.0000 BFGS: 251 10:56:19 -527.103825 0.0000 BFGS: 252 10:56:19 -527.103825 0.0000 BFGS: 253 10:56:20 -527.103825 0.0000 BFGS: 254 10:56:20 -527.103826 0.0000 BFGS: 255 10:56:20 -527.103824 0.0000 BFGS: 256 10:56:20 -527.103827 0.0000 BFGS: 257 10:56:20 -527.103824 0.0000 BFGS: 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0.0000 BFGS: 311 10:56:22 -527.103824 0.0000 BFGS: 312 10:56:23 -527.103826 0.0000 BFGS: 313 10:56:23 -527.103825 0.0000 BFGS: 314 10:56:23 -527.103825 0.0000 BFGS: 315 10:56:23 -527.103826 0.0000 BFGS: 316 10:56:23 -527.103825 0.0000 BFGS: 317 10:56:23 -527.103826 0.0000 BFGS: 318 10:56:23 -527.103824 0.0000 BFGS: 319 10:56:23 -527.103824 0.0000 BFGS: 320 10:56:23 -527.103824 0.0000 BFGS: 321 10:56:23 -527.103824 0.0000 BFGS: 322 10:56:23 -527.103825 0.0000 BFGS: 323 10:56:23 -527.103825 0.0000 BFGS: 324 10:56:23 -527.103825 0.0000 BFGS: 325 10:56:23 -527.103824 0.0000 BFGS: 326 10:56:23 -527.103824 0.0000 BFGS: 327 10:56:23 -527.103827 0.0000 BFGS: 328 10:56:23 -527.103819 0.0000 BFGS: 329 10:56:23 -527.103826 0.0000 BFGS: 330 10:56:23 -527.103824 0.0000 BFGS: 331 10:56:24 -527.103826 0.0000 BFGS: 332 10:56:24 -527.103822 0.0000 BFGS: 333 10:56:24 -527.103826 0.0000 BFGS: 334 10:56:24 -527.103823 0.0000 BFGS: 335 10:56:24 -527.103826 0.0000 BFGS: 336 10:56:24 -527.103821 0.0000 BFGS: 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0.0000 BFGS: 9972 11:00:01 -527.103823 0.0000 BFGS: 9973 11:00:01 -527.103824 0.0000 BFGS: 9974 11:00:01 -527.103823 0.0000 BFGS: 9975 11:00:01 -527.103824 0.0000 BFGS: 9976 11:00:01 -527.103824 0.0000 BFGS: 9977 11:00:01 -527.103823 0.0000 BFGS: 9978 11:00:02 -527.103823 0.0000 BFGS: 9979 11:00:02 -527.103825 0.0000 BFGS: 9980 11:00:02 -527.103821 0.0000 BFGS: 9981 11:00:02 -527.103823 0.0000 BFGS: 9982 11:00:02 -527.103825 0.0000 BFGS: 9983 11:00:02 -527.103821 0.0000 BFGS: 9984 11:00:02 -527.103823 0.0000 BFGS: 9985 11:00:02 -527.103824 0.0000 BFGS: 9986 11:00:02 -527.103823 0.0000 BFGS: 9987 11:00:02 -527.103824 0.0000 BFGS: 9988 11:00:02 -527.103822 0.0000 BFGS: 9989 11:00:02 -527.103823 0.0000 BFGS: 9990 11:00:02 -527.103825 0.0000 BFGS: 9991 11:00:02 -527.103822 0.0000 BFGS: 9992 11:00:02 -527.103822 0.0000 BFGS: 9993 11:00:02 -527.103823 0.0000 BFGS: 9994 11:00:02 -527.103824 0.0000 BFGS: 9995 11:00:02 -527.103825 0.0000 BFGS: 9996 11:00:02 -527.103822 0.0000 BFGS: 9997 11:00:02 -527.103822 0.0000 BFGS: 9998 11:00:02 -527.103823 0.0000 BFGS: 9999 11:00:02 -527.103824 0.0000 BFGS: 10000 11:00:02 -527.103823 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.2863615767029305e-07 eV/Angstrom Maximum stress component: 1.0586531799639259e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.53315733e-01 2.96682653e-01 8.75001554e-01] [4.66842668e-02 7.03317347e-01 1.24998446e-01] [5.46684229e-01 2.03317399e-01 6.24998425e-01] [4.53315771e-01 7.96682601e-01 3.75001575e-01] [8.80239214e-01 2.49113911e-02 2.45735978e-01] [1.19760786e-01 9.75088609e-01 7.54264022e-01] [3.80239207e-01 5.24911412e-01 7.45736021e-01] [6.19760793e-01 4.75088588e-01 2.54263979e-01] [3.50182120e-01 7.52219990e-01 3.56351896e-02] [6.49817880e-01 2.47780010e-01 9.64364810e-01] [6.72994454e-01 5.77005177e-01 8.74999650e-01] [3.27005546e-01 4.22994823e-01 1.25000350e-01] [7.74910222e-01 6.30240331e-01 4.95736064e-01] [2.25089778e-01 3.69759669e-01 5.04263936e-01] [8.27005530e-01 9.22994862e-01 6.25000341e-01] [1.72994470e-01 7.70051379e-02 3.74999659e-01] [2.74910213e-01 1.30240362e-01 9.95736081e-01] [7.25089787e-01 8.69759638e-01 4.26391881e-03] [8.50182127e-01 2.52219915e-01 5.35635163e-01] [1.49817873e-01 7.47780085e-01 4.64364837e-01] [4.97780294e-01 8.99819538e-01 7.14365445e-01] [5.02219706e-01 1.00180462e-01 2.85634555e-01] [2.21969438e-03 6.00180486e-01 7.85634541e-01] [9.97780306e-01 3.99819514e-01 2.14365459e-01] [4.50761146e-16 1.14331359e-15 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [7.50000017e-01 7.50000010e-01 7.50000010e-01] [2.49999983e-01 2.49999990e-01 2.49999990e-01] [8.14284041e-01 4.35716520e-01 3.74999877e-01] [1.85715959e-01 5.64283480e-01 6.25000123e-01] [3.14284052e-01 9.35716577e-01 8.74999881e-01] [6.85715948e-01 6.42834229e-02 1.25000119e-01]] cellpar = Cell([[7.44670783634279, -0.02165590268345411, -0.09819548267488155], [2.6962042772150925, 6.935218940628745, -0.3106459053554511], [0.5108867989982333, 0.5407834578356875, 6.284513428181546]]) forces = [[ 7.09482132e-08 -2.00608790e-07 -3.21226402e-07] [-7.09482132e-08 2.00608790e-07 3.21226402e-07] [-1.27975514e-07 3.13283655e-08 -7.90937047e-08] [ 1.27975514e-07 -3.13283655e-08 7.90937047e-08] [ 2.87765902e-09 8.29180345e-08 -1.11013534e-07] [-2.87765902e-09 -8.29180345e-08 1.11013534e-07] [-1.27557460e-07 2.17436920e-07 1.26028595e-07] [ 1.27557460e-07 -2.17436920e-07 -1.26028595e-07] [-5.97213061e-08 -1.66112212e-07 -1.02439297e-07] [ 5.97213061e-08 1.66112212e-07 1.02439297e-07] [-6.05312530e-08 -5.89269469e-08 1.65007966e-08] [ 6.05312530e-08 5.89269469e-08 -1.65007966e-08] [ 7.17655208e-08 2.28423809e-08 -5.73542684e-08] [-7.17655208e-08 -2.28423809e-08 5.73542684e-08] [-5.19946231e-08 -3.23551284e-08 -4.77074219e-08] [ 5.19946231e-08 3.23551284e-08 4.77074219e-08] [-2.13319556e-08 -5.78236975e-08 -6.08259048e-09] [ 2.13319556e-08 5.78236975e-08 6.08259048e-09] [-2.66769405e-08 -6.39438507e-09 6.30958286e-08] [ 2.66769405e-08 6.39438507e-09 -6.30958286e-08] [-3.12115482e-08 -5.09020551e-08 -8.44065741e-08] [ 3.12115482e-08 5.09020551e-08 8.44065741e-08] [ 1.88350382e-07 -1.98232814e-08 2.16643979e-08] [-1.88350382e-07 1.98232814e-08 -2.16643979e-08] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.15428034e-08 -3.28071840e-08 -1.28647066e-07] [-6.15428034e-08 3.28071840e-08 1.28647066e-07] [-2.81300204e-07 1.52600303e-07 2.43644236e-07] [ 2.81300204e-07 -1.52600303e-07 -2.43644236e-07] [-4.28636158e-07 2.86872425e-07 2.85779228e-07] [ 4.28636158e-07 -2.86872425e-07 -2.85779228e-07]] stress = [-1.05865318e-08 2.57896991e-09 6.61472929e-09 9.34818607e-10 2.38136564e-09 5.10093323e-09] energy per atom = -16.471994466778728 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB5C2_aP32_2_2i_10i_be3i, while relaxed is AB5C2_mC32_15_e_e2f_ce. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.