element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP96_127_fg2jk2l_jkl Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'z6', 'x7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.7984', '0.63026003', '0.16806198', '0.90795021', '0.32807867', '0.041251275', '0.05065978', '0.10763239', '0.13391908', '0.048411919', '0.81710761', '0.35129893', '0.92795455', '0.15654161', '0.34076129', '0.038025294', '0.22993528', '0.18973006', '0.068698922', '0.36363369', '0.2924101', '0.081429204', '0.35773201'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.5 0.16806198] [0.90795021 0.40795021 0. ] [0.32807867 0.04125127 0.5 ] [0.05065978 0.10763239 0.5 ] [0.81710761 0.31710761 0.35129893] [0.34076129 0.03802529 0.22993528] [0.18973006 0.06869892 0.36363369] [0.13391908 0.04841192 0.5 ] [0.92795455 0.42795455 0.15654161] [0.2924101 0.0814292 0.35773201]] spacegroup = 127 cell = [[15.7984, 0, 0], [0, 15.7984, 0], [0, 0, 9.9571]] ========================================= Step Time Energy fmax BFGS: 0 15:10:33 -604.857316 6.136551 BFGS: 1 15:10:33 -619.888216 16.678961 BFGS: 2 15:10:33 -597.838513 68.373804 BFGS: 3 15:10:33 -603.875061 8.124257 BFGS: 4 15:10:33 -615.330843 48.360996 BFGS: 5 15:10:33 -621.387141 9.660744 BFGS: 6 15:10:34 -619.845778 19.169641 BFGS: 7 15:10:34 -618.580205 10.375641 BFGS: 8 15:10:34 -621.852583 17.857960 BFGS: 9 15:10:34 -622.273497 5.317943 BFGS: 10 15:10:34 -622.614256 4.115509 BFGS: 11 15:10:34 -622.735511 3.574862 BFGS: 12 15:10:34 -622.813517 7.205507 BFGS: 13 15:10:34 -622.862114 5.021387 BFGS: 14 15:10:34 -622.963156 3.123567 BFGS: 15 15:10:34 -623.077786 1.964683 BFGS: 16 15:10:34 -623.166208 1.715697 BFGS: 17 15:10:34 -623.272053 2.116698 BFGS: 18 15:10:34 -623.427406 3.595360 BFGS: 19 15:10:34 -623.646499 3.712849 BFGS: 20 15:10:34 -623.697700 4.152048 BFGS: 21 15:10:34 -623.859121 3.188426 BFGS: 22 15:10:34 -623.720996 11.145392 BFGS: 23 15:10:34 -623.974394 1.660762 BFGS: 24 15:10:35 -624.009216 1.008306 BFGS: 25 15:10:35 -624.072747 1.840696 BFGS: 26 15:10:35 -624.094445 1.609651 BFGS: 27 15:10:35 -624.157342 0.651126 BFGS: 28 15:10:35 -624.171038 0.354022 BFGS: 29 15:10:35 -624.182041 0.263007 BFGS: 30 15:10:35 -624.198536 0.338429 BFGS: 31 15:10:35 -624.218295 0.431265 BFGS: 32 15:10:35 -624.241740 0.428169 BFGS: 33 15:10:35 -624.263125 0.543163 BFGS: 34 15:10:35 -624.283239 0.604873 BFGS: 35 15:10:35 -624.298985 0.574708 BFGS: 36 15:10:35 -624.316178 0.435061 BFGS: 37 15:10:35 -624.326676 0.372634 BFGS: 38 15:10:36 -624.334187 0.286198 BFGS: 39 15:10:36 -624.341555 0.162902 BFGS: 40 15:10:36 -624.350015 0.163247 BFGS: 41 15:10:36 -624.353315 0.140828 BFGS: 42 15:10:36 -624.356004 0.164504 BFGS: 43 15:10:36 -624.358622 0.160220 BFGS: 44 15:10:36 -624.363074 0.146951 BFGS: 45 15:10:36 -624.368426 0.145286 BFGS: 46 15:10:36 -624.373720 0.181222 BFGS: 47 15:10:36 -624.377260 0.219630 BFGS: 48 15:10:37 -624.380713 0.172857 BFGS: 49 15:10:37 -624.372776 0.307947 BFGS: 50 15:10:37 -624.384859 0.083021 BFGS: 51 15:10:37 -624.386563 0.083474 BFGS: 52 15:10:37 -624.393067 0.101778 BFGS: 53 15:10:37 -624.394254 0.111305 BFGS: 54 15:10:37 -624.394825 0.076881 BFGS: 55 15:10:37 -624.395230 0.033967 BFGS: 56 15:10:37 -624.396010 0.063018 BFGS: 57 15:10:37 -624.396928 0.162636 BFGS: 58 15:10:37 -624.398139 0.253908 BFGS: 59 15:10:38 -624.399603 0.290137 BFGS: 60 15:10:38 -624.401685 0.258271 BFGS: 61 15:10:38 -624.404716 0.197743 BFGS: 62 15:10:38 -624.408589 0.131664 BFGS: 63 15:10:38 -624.412201 0.053251 BFGS: 64 15:10:39 -624.414626 0.063020 BFGS: 65 15:10:39 -624.416076 0.050127 BFGS: 66 15:10:39 -624.417068 0.046708 BFGS: 67 15:10:39 -624.417614 0.026047 BFGS: 68 15:10:39 -624.417777 0.017191 BFGS: 69 15:10:39 -624.416299 0.016179 BFGS: 70 15:10:39 -624.417808 0.030379 BFGS: 71 15:10:39 -624.417894 0.012085 BFGS: 72 15:10:39 -624.417956 0.008075 BFGS: 73 15:10:39 -624.417958 0.007981 BFGS: 74 15:10:39 -624.417969 0.008255 BFGS: 75 15:10:40 -624.416531 0.015359 BFGS: 76 15:10:40 -624.418009 0.009596 BFGS: 77 15:10:40 -624.418107 0.012179 BFGS: 78 15:10:40 -624.418290 0.019972 BFGS: 79 15:10:40 -624.418363 0.023763 BFGS: 80 15:10:40 -624.418480 0.029677 BFGS: 81 15:10:41 -624.418497 0.025725 BFGS: 82 15:10:41 -624.418429 0.012869 BFGS: 83 15:10:41 -624.418367 0.011570 BFGS: 84 15:10:41 -624.418333 0.014454 BFGS: 85 15:10:41 -624.418344 0.032020 BFGS: 86 15:10:41 -624.418452 0.047839 BFGS: 87 15:10:42 -624.418659 0.047402 BFGS: 88 15:10:42 -624.418838 0.030485 BFGS: 89 15:10:42 -624.418908 0.016440 BFGS: 90 15:10:42 -624.418922 0.009269 BFGS: 91 15:10:42 -624.418923 0.004812 BFGS: 92 15:10:42 -624.418917 0.001098 BFGS: 93 15:10:42 -624.418914 0.000579 BFGS: 94 15:10:42 -624.418914 0.000156 BFGS: 95 15:10:42 -624.418915 0.000054 BFGS: 96 15:10:42 -624.418915 0.000023 BFGS: 97 15:10:42 -624.418915 0.000039 BFGS: 98 15:10:43 -624.418915 0.000056 BFGS: 99 15:10:43 -624.418915 0.000039 BFGS: 100 15:10:43 -624.418914 0.000011 BFGS: 101 15:10:43 -624.418914 0.000002 BFGS: 102 15:10:43 -624.418914 0.000001 BFGS: 103 15:10:43 -624.418914 0.000000 BFGS: 104 15:10:43 -624.418914 0.000000 BFGS: 105 15:10:43 -624.418914 0.000000 BFGS: 106 15:10:43 -624.418914 0.000000 BFGS: 107 15:10:43 -624.418914 0.000000 BFGS: 108 15:10:43 -624.418914 0.000000 BFGS: 109 15:10:43 -624.418914 0.000000 BFGS: 110 15:10:43 -624.418914 0.000000 BFGS: 111 15:10:43 -624.418914 0.000000 BFGS: 112 15:10:43 -624.418914 0.000000 BFGS: 113 15:10:43 -624.418914 0.000000 BFGS: 114 15:10:43 -624.418914 0.000000 BFGS: 115 15:10:43 -624.418914 0.000000 BFGS: 116 15:10:43 -624.418914 0.000000 BFGS: 117 15:10:43 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1260 15:11:34 -624.418914 0.000000 BFGS: 1261 15:11:34 -624.418914 0.000000 BFGS: 1262 15:11:34 -624.418914 0.000000 BFGS: 1263 15:11:34 -624.418914 0.000000 BFGS: 1264 15:11:34 -624.418914 0.000000 BFGS: 1265 15:11:34 -624.418914 0.000000 BFGS: 1266 15:11:34 -624.418914 0.000000 BFGS: 1267 15:11:34 -624.418914 0.000000 BFGS: 1268 15:11:34 -624.418914 0.000000 BFGS: 1269 15:11:34 -624.418914 0.000000 BFGS: 1270 15:11:34 -624.418914 0.000000 BFGS: 1271 15:11:34 -624.418914 0.000000 BFGS: 1272 15:11:34 -624.418914 0.000000 BFGS: 1273 15:11:34 -624.418914 0.000000 BFGS: 1274 15:11:34 -624.418914 0.000000 BFGS: 1275 15:11:34 -624.418914 0.000000 BFGS: 1276 15:11:35 -624.418914 0.000001 BFGS: 1277 15:11:35 -624.418914 0.000000 BFGS: 1278 15:11:35 -624.418914 0.000000 BFGS: 1279 15:11:35 -624.418914 0.000000 BFGS: 1280 15:11:35 -624.418914 0.000000 BFGS: 1281 15:11:35 -624.418914 0.000000 BFGS: 1282 15:11:35 -624.418914 0.000000 BFGS: 1283 15:11:35 -624.418914 0.000000 BFGS: 1284 15:11:35 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-624.418914 0.000000 BFGS: 1358 15:11:38 -624.418914 0.000000 BFGS: 1359 15:11:38 -624.418914 0.000000 BFGS: 1360 15:11:38 -624.418914 0.000000 BFGS: 1361 15:11:38 -624.418914 0.000000 BFGS: 1362 15:11:38 -624.418914 0.000000 BFGS: 1363 15:11:38 -624.418914 0.000000 BFGS: 1364 15:11:38 -624.418914 0.000000 BFGS: 1365 15:11:38 -624.418914 0.000000 BFGS: 1366 15:11:38 -624.418914 0.000000 BFGS: 1367 15:11:38 -624.418914 0.000000 BFGS: 1368 15:11:38 -624.418914 0.000000 BFGS: 1369 15:11:38 -624.418914 0.000000 BFGS: 1370 15:11:38 -624.418914 0.000000 BFGS: 1371 15:11:38 -624.418914 0.000000 BFGS: 1372 15:11:38 -624.418914 0.000000 BFGS: 1373 15:11:38 -624.418914 0.000000 BFGS: 1374 15:11:39 -624.418914 0.000000 BFGS: 1375 15:11:39 -624.418914 0.000000 BFGS: 1376 15:11:39 -624.418914 0.000000 BFGS: 1377 15:11:39 -624.418914 0.000000 BFGS: 1378 15:11:39 -624.418914 0.000000 BFGS: 1379 15:11:39 -624.418914 0.000000 BFGS: 1380 15:11:39 -624.418914 0.000000 BFGS: 1381 15:11:39 -624.418914 0.000000 BFGS: 1382 15:11:39 -624.418914 0.000000 BFGS: 1383 15:11:39 -624.418914 0.000000 BFGS: 1384 15:11:39 -624.418914 0.000000 BFGS: 1385 15:11:39 -624.418914 0.000001 BFGS: 1386 15:11:39 -624.418914 0.000000 BFGS: 1387 15:11:39 -624.418914 0.000000 BFGS: 1388 15:11:39 -624.418914 0.000000 BFGS: 1389 15:11:39 -624.418914 0.000000 BFGS: 1390 15:11:39 -624.418914 0.000000 BFGS: 1391 15:11:39 -624.418914 0.000000 BFGS: 1392 15:11:39 -624.418914 0.000000 BFGS: 1393 15:11:39 -624.418914 0.000000 BFGS: 1394 15:11:39 -624.418914 0.000000 BFGS: 1395 15:11:39 -624.418914 0.000000 BFGS: 1396 15:11:39 -624.418914 0.000000 BFGS: 1397 15:11:40 -624.418914 0.000000 BFGS: 1398 15:11:40 -624.418914 0.000000 BFGS: 1399 15:11:40 -624.418914 0.000000 BFGS: 1400 15:11:40 -624.418914 0.000000 BFGS: 1401 15:11:40 -624.418914 0.000000 BFGS: 1402 15:11:40 -624.418914 0.000000 BFGS: 1403 15:11:40 -624.418914 0.000000 BFGS: 1404 15:11:40 -624.418914 0.000000 BFGS: 1405 15:11:40 -624.418914 0.000000 BFGS: 1406 15:11:40 -624.418914 0.000000 BFGS: 1407 15:11:40 -624.418914 0.000000 BFGS: 1408 15:11:40 -624.418914 0.000000 BFGS: 1409 15:11:40 -624.418914 0.000000 BFGS: 1410 15:11:40 -624.418914 0.000000 BFGS: 1411 15:11:40 -624.418914 0.000000 BFGS: 1412 15:11:40 -624.418914 0.000000 BFGS: 1413 15:11:40 -624.418914 0.000000 BFGS: 1414 15:11:40 -624.418914 0.000000 BFGS: 1415 15:11:40 -624.418914 0.000000 BFGS: 1416 15:11:40 -624.418914 0.000000 BFGS: 1417 15:11:40 -624.418914 0.000000 BFGS: 1418 15:11:40 -624.418914 0.000000 BFGS: 1419 15:11:40 -624.418914 0.000000 BFGS: 1420 15:11:41 -624.418914 0.000000 BFGS: 1421 15:11:41 -624.418914 0.000000 BFGS: 1422 15:11:41 -624.418914 0.000000 BFGS: 1423 15:11:41 -624.418914 0.000000 BFGS: 1424 15:11:41 -624.418914 0.000000 BFGS: 1425 15:11:41 -624.418914 0.000000 BFGS: 1426 15:11:41 -624.418914 0.000000 BFGS: 1427 15:11:41 -624.418914 0.000000 BFGS: 1428 15:11:41 -624.418914 0.000000 Minimization converged after 1428 steps. Maximum force component: 7.416934026879113e-09 eV/Angstrom Maximum stress component: 5.898082846382928e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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', '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 = [[0.00000000e+00 5.00000000e-01 1.59778857e-01] [5.00000000e-01 1.00000000e+00 1.59778857e-01] [5.00000000e-01 1.00000000e+00 8.40221143e-01] [0.00000000e+00 5.00000000e-01 8.40221143e-01] [9.02703946e-01 4.02703946e-01 0.00000000e+00] [9.72960543e-02 5.97296054e-01 0.00000000e+00] [5.97296054e-01 9.02703946e-01 0.00000000e+00] [4.02703946e-01 9.72960543e-02 3.31704320e-34] [3.23411323e-01 4.05844249e-02 5.00000000e-01] [6.76588677e-01 9.59415575e-01 5.00000000e-01] [9.59415575e-01 3.23411323e-01 5.00000000e-01] [4.05844249e-02 6.76588677e-01 5.00000000e-01] [1.76588677e-01 5.40584425e-01 5.00000000e-01] [8.23411323e-01 4.59415575e-01 5.00000000e-01] [5.40584425e-01 8.23411323e-01 5.00000000e-01] [4.59415575e-01 1.76588677e-01 5.00000000e-01] [5.01109354e-02 1.09419742e-01 5.00000000e-01] [9.49889065e-01 8.90580258e-01 5.00000000e-01] [8.90580258e-01 5.01109354e-02 5.00000000e-01] [1.09419742e-01 9.49889065e-01 5.00000000e-01] [4.49889065e-01 6.09419742e-01 5.00000000e-01] [5.50110935e-01 3.90580258e-01 5.00000000e-01] [6.09419742e-01 5.50110935e-01 5.00000000e-01] [3.90580258e-01 4.49889065e-01 5.00000000e-01] [8.23599304e-01 3.23599304e-01 3.47873417e-01] [1.76400696e-01 6.76400696e-01 3.47873417e-01] [6.76400696e-01 8.23599304e-01 3.47873417e-01] [3.23599304e-01 1.76400696e-01 3.47873417e-01] [6.76400696e-01 8.23599304e-01 6.52126583e-01] [3.23599304e-01 1.76400696e-01 6.52126583e-01] [8.23599304e-01 3.23599304e-01 6.52126583e-01] [1.76400696e-01 6.76400696e-01 6.52126583e-01] [3.43179142e-01 3.47078036e-02 2.29787509e-01] [6.56820858e-01 9.65292196e-01 2.29787509e-01] [9.65292196e-01 3.43179142e-01 2.29787509e-01] [3.47078036e-02 6.56820858e-01 2.29787509e-01] [1.56820858e-01 5.34707804e-01 7.70212491e-01] [8.43179142e-01 4.65292196e-01 7.70212491e-01] [5.34707804e-01 8.43179142e-01 7.70212491e-01] [4.65292196e-01 1.56820858e-01 7.70212491e-01] [6.56820858e-01 9.65292196e-01 7.70212491e-01] [3.43179142e-01 3.47078036e-02 7.70212491e-01] [3.47078036e-02 6.56820858e-01 7.70212491e-01] [9.65292196e-01 3.43179142e-01 7.70212491e-01] [8.43179142e-01 4.65292196e-01 2.29787509e-01] [1.56820858e-01 5.34707804e-01 2.29787509e-01] [4.65292196e-01 1.56820858e-01 2.29787509e-01] [5.34707804e-01 8.43179142e-01 2.29787509e-01] [1.89471911e-01 6.92552306e-02 3.64028349e-01] [8.10528089e-01 9.30744769e-01 3.64028349e-01] [9.30744769e-01 1.89471911e-01 3.64028349e-01] [6.92552306e-02 8.10528089e-01 3.64028349e-01] [3.10528089e-01 5.69255231e-01 6.35971651e-01] [6.89471911e-01 4.30744769e-01 6.35971651e-01] [5.69255231e-01 6.89471911e-01 6.35971651e-01] [4.30744769e-01 3.10528089e-01 6.35971651e-01] [8.10528089e-01 9.30744769e-01 6.35971651e-01] [1.89471911e-01 6.92552306e-02 6.35971651e-01] [6.92552306e-02 8.10528089e-01 6.35971651e-01] [9.30744769e-01 1.89471911e-01 6.35971651e-01] [6.89471911e-01 4.30744769e-01 3.64028349e-01] [3.10528089e-01 5.69255231e-01 3.64028349e-01] [4.30744769e-01 3.10528089e-01 3.64028349e-01] [5.69255231e-01 6.89471911e-01 3.64028349e-01] [1.33717035e-01 4.97512633e-02 5.00000000e-01] [8.66282965e-01 9.50248737e-01 5.00000000e-01] [9.50248737e-01 1.33717035e-01 5.00000000e-01] [4.97512633e-02 8.66282965e-01 5.00000000e-01] [3.66282965e-01 5.49751263e-01 5.00000000e-01] [6.33717035e-01 4.50248737e-01 5.00000000e-01] [5.49751263e-01 6.33717035e-01 5.00000000e-01] [4.50248737e-01 3.66282965e-01 5.00000000e-01] [9.27440347e-01 4.27440347e-01 1.53653770e-01] [7.25596534e-02 5.72559653e-01 1.53653770e-01] [5.72559653e-01 9.27440347e-01 1.53653770e-01] [4.27440347e-01 7.25596534e-02 1.53653770e-01] [5.72559653e-01 9.27440347e-01 8.46346230e-01] [4.27440347e-01 7.25596534e-02 8.46346230e-01] [9.27440347e-01 4.27440347e-01 8.46346230e-01] [7.25596534e-02 5.72559653e-01 8.46346230e-01] [2.92137003e-01 7.74188156e-02 3.54070804e-01] [7.07862997e-01 9.22581184e-01 3.54070804e-01] [9.22581184e-01 2.92137003e-01 3.54070804e-01] [7.74188156e-02 7.07862997e-01 3.54070804e-01] [2.07862997e-01 5.77418816e-01 6.45929196e-01] [7.92137003e-01 4.22581184e-01 6.45929196e-01] [5.77418816e-01 7.92137003e-01 6.45929196e-01] [4.22581184e-01 2.07862997e-01 6.45929196e-01] [7.07862997e-01 9.22581184e-01 6.45929196e-01] [2.92137003e-01 7.74188156e-02 6.45929196e-01] [7.74188156e-02 7.07862997e-01 6.45929196e-01] [9.22581184e-01 2.92137003e-01 6.45929196e-01] [7.92137003e-01 4.22581184e-01 3.54070804e-01] [2.07862997e-01 5.77418816e-01 3.54070804e-01] [4.22581184e-01 2.07862997e-01 3.54070804e-01] [5.77418816e-01 7.92137003e-01 3.54070804e-01]] cellpar = Cell([[15.615772556723595, 6.51693802740107e-37, 9.903422684484776e-31], [3.5134893265387424e-35, 15.61577255672359, -1.1637447694849454e-17], [-3.1767411271216563e-31, -7.318633033079464e-18, 9.870480145535783]]) forces = [[-4.03658260e-25 -2.00972434e-25 -1.15540697e-09] [ 4.03658260e-25 8.56695876e-28 -1.15540697e-09] [-4.03658260e-25 -8.56695876e-28 1.15540697e-09] [ 4.03658260e-25 2.00972434e-25 1.15540697e-09] [-1.05977946e-10 -1.05977946e-10 7.89786604e-29] [ 1.05977946e-10 1.05977946e-10 -7.89786604e-29] [ 1.05977946e-10 -1.05977946e-10 7.89786604e-29] [-1.05977946e-10 1.05977946e-10 -7.89786604e-29] [ 3.27053948e-10 -7.29720164e-10 5.43814288e-28] [-3.27053948e-10 7.29720164e-10 -5.43814288e-28] [ 7.29720164e-10 3.27053948e-10 -2.43732624e-28] [-7.29720164e-10 -3.27053948e-10 2.43732624e-28] [-3.27053948e-10 -7.29720164e-10 5.43814288e-28] [ 3.27053948e-10 7.29720164e-10 -5.43814288e-28] [-7.29720164e-10 3.27053948e-10 -2.43732624e-28] [ 7.29720164e-10 -3.27053948e-10 2.43732624e-28] [ 1.09735726e-09 -1.17356008e-09 8.74580110e-28] [-1.09735726e-09 1.17356008e-09 -8.74580110e-28] [ 1.17356008e-09 1.09735726e-09 -8.17790962e-28] [-1.17356008e-09 -1.09735726e-09 8.17790962e-28] [-1.09735726e-09 -1.17356008e-09 8.74580110e-28] [ 1.09735726e-09 1.17356008e-09 -8.74580110e-28] [-1.17356008e-09 1.09735726e-09 -8.17790962e-28] [ 1.17356008e-09 -1.09735726e-09 8.17790962e-28] [ 3.13467939e-10 3.13467939e-10 -2.04478354e-09] [-3.13467939e-10 -3.13467939e-10 -2.04478354e-09] [-3.13467939e-10 3.13467939e-10 -2.04478354e-09] [ 3.13467939e-10 -3.13467939e-10 -2.04478354e-09] [-3.13467939e-10 3.13467939e-10 2.04478354e-09] [ 3.13467939e-10 -3.13467939e-10 2.04478354e-09] [ 3.13467939e-10 3.13467939e-10 2.04478354e-09] [-3.13467939e-10 -3.13467939e-10 2.04478354e-09] [-8.13804704e-10 6.62685347e-10 1.57469112e-10] [ 8.13804704e-10 -6.62685347e-10 1.57469112e-10] [-6.62685347e-10 -8.13804704e-10 1.57469112e-10] [ 6.62685347e-10 8.13804704e-10 1.57469112e-10] [ 8.13804704e-10 6.62685347e-10 -1.57469112e-10] [-8.13804704e-10 -6.62685347e-10 -1.57469112e-10] [ 6.62685347e-10 -8.13804704e-10 -1.57469112e-10] [-6.62685347e-10 8.13804704e-10 -1.57469112e-10] [ 8.13804704e-10 -6.62685347e-10 -1.57469112e-10] [-8.13804704e-10 6.62685347e-10 -1.57469112e-10] [ 6.62685347e-10 8.13804704e-10 -1.57469112e-10] [-6.62685347e-10 -8.13804704e-10 -1.57469112e-10] [-8.13804704e-10 -6.62685347e-10 1.57469112e-10] [ 8.13804704e-10 6.62685347e-10 1.57469112e-10] [-6.62685347e-10 8.13804704e-10 1.57469112e-10] [ 6.62685347e-10 -8.13804704e-10 1.57469112e-10] [-6.54313534e-11 -2.80211904e-10 -1.01155584e-09] [ 6.54313534e-11 2.80211904e-10 -1.01155584e-09] [ 2.80211904e-10 -6.54313534e-11 -1.01155584e-09] [-2.80211904e-10 6.54313534e-11 -1.01155584e-09] [ 6.54313534e-11 -2.80211904e-10 1.01155584e-09] [-6.54313534e-11 2.80211904e-10 1.01155584e-09] [-2.80211904e-10 -6.54313534e-11 1.01155584e-09] [ 2.80211904e-10 6.54313534e-11 1.01155584e-09] [ 6.54313534e-11 2.80211904e-10 1.01155584e-09] [-6.54313534e-11 -2.80211904e-10 1.01155584e-09] [-2.80211904e-10 6.54313534e-11 1.01155584e-09] [ 2.80211904e-10 -6.54313534e-11 1.01155584e-09] [-6.54313534e-11 2.80211904e-10 -1.01155584e-09] [ 6.54313534e-11 -2.80211904e-10 -1.01155584e-09] [ 2.80211904e-10 6.54313534e-11 -1.01155584e-09] [-2.80211904e-10 -6.54313534e-11 -1.01155584e-09] [-7.19255152e-09 6.92521407e-11 -5.16092408e-29] [ 7.19255152e-09 -6.92521407e-11 5.16092408e-29] [-6.92521407e-11 -7.19255152e-09 5.36015377e-27] [ 6.92521407e-11 7.19255152e-09 -5.36015377e-27] [ 7.19255152e-09 6.92521407e-11 -5.16092408e-29] [-7.19255152e-09 -6.92521407e-11 5.16092408e-29] [ 6.92521407e-11 -7.19255152e-09 5.36015377e-27] [-6.92521407e-11 7.19255152e-09 -5.36015377e-27] [-9.75650300e-10 -9.75650300e-10 4.26504124e-09] [ 9.75650300e-10 9.75650300e-10 4.26504124e-09] [ 9.75650300e-10 -9.75650300e-10 4.26504124e-09] [-9.75650300e-10 9.75650300e-10 4.26504124e-09] [ 9.75650300e-10 -9.75650300e-10 -4.26504124e-09] [-9.75650300e-10 9.75650300e-10 -4.26504124e-09] [-9.75650300e-10 -9.75650300e-10 -4.26504124e-09] [ 9.75650300e-10 9.75650300e-10 -4.26504124e-09] [ 5.91480807e-09 2.18534554e-09 -7.41693403e-09] [-5.91480807e-09 -2.18534554e-09 -7.41693403e-09] [-2.18534554e-09 5.91480807e-09 -7.41693403e-09] [ 2.18534554e-09 -5.91480807e-09 -7.41693403e-09] [-5.91480807e-09 2.18534554e-09 7.41693403e-09] [ 5.91480807e-09 -2.18534554e-09 7.41693403e-09] [ 2.18534554e-09 5.91480807e-09 7.41693403e-09] [-2.18534554e-09 -5.91480807e-09 7.41693403e-09] [-5.91480807e-09 -2.18534554e-09 7.41693403e-09] [ 5.91480807e-09 2.18534554e-09 7.41693403e-09] [ 2.18534554e-09 -5.91480807e-09 7.41693403e-09] [-2.18534554e-09 5.91480807e-09 7.41693403e-09] [ 5.91480807e-09 -2.18534554e-09 -7.41693403e-09] [-5.91480807e-09 2.18534554e-09 -7.41693403e-09] [-2.18534554e-09 -5.91480807e-09 -7.41693403e-09] [ 2.18534554e-09 5.91480807e-09 -7.41693403e-09]] stress = [ 6.25471172e-12 6.25471172e-12 -5.89808285e-11 3.04039663e-27 -4.09438490e-32 2.87325189e-48] energy per atom = -6.408357069488669 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0