element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP54_1_36a_18a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', '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', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38', 'x39', 'y39', 'z39', 'x40', 'y40', 'z40', 'x41', 'y41', 'z41', 'x42', 'y42', 'z42', 'x43', 'y43', 'z43', 'x44', 'y44', 'z44', 'x45', 'y45', 'z45', 'x46', 'y46', 'z46', 'x47', 'y47', 'z47', 'x48', 'y48', 'z48', 'x49', 'y49', 'z49', 'x50', 'y50', 'z50', 'x51', 'y51', 'z51', 'x52', 'y52', 'z52', 'x53', 'y53', 'z53', 'x54', 'y54', 'z54'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3202', '1.0000361', '1.2523136', '89.9705', '89.9357', '60.0159', '0.16841807', '0.14538823', '0.3283839', '0.50129264', '0.97636214', '0.4951613', '0.16772974', '0.64322092', '0.82826767', '0.83586429', '0.81102011', '0.16177783', '0.50187776', '0.47712378', '0.49486749', '0.16759484', '0.14315026', '0.82854154', '0.33170648', '0.81279485', '0.16202791', '4.7266743e-05', '0.47856483', '0.49491902', '0.66745447', '0.14445826', '0.82868691', '0.50286877', '0.47791053', '0.74256875', '0.83388995', '0.8113079', '0.6619956', '0.50129427', '0.47813422', '0.99491978', '0.17000663', '0.64170147', '0.32842022', '0.83490331', '0.31059238', '0.6616935', '0.50265842', '0.97525496', '0.99529454', '0.66494074', '0.14464647', '0.32856023', '0.33440054', '0.81003778', '0.66176605', '0.99982852', '0.47735642', '0.99484438', '0.5038431', '0.97223379', '0.24283776', '0.8355214', '0.30783606', '0.1615761', '0.83748836', '0.81270284', '0.40936147', '0.17046774', '0.14599636', '0.076034324', '0.33037201', '0.81324858', '0.4096941', '0.99832346', '0.47915726', '0.74264889', '0.6630945', '0.14662828', '0.076212693', '0.83625802', '0.30591232', '0.40916067', '0.50156492', '0.97458405', '0.7429329', '0.16962555', '0.63926541', '0.075956058', '0.83622246', '0.81275723', '0.90953505', '0.50404499', '0.48080864', '0.24247842', '0.66397955', '0.14542994', '0.5763794', '0.33103474', '0.81149767', '0.90942846', '0.99641919', '0.47918885', '0.24248924', '0.16978535', '0.64087147', '0.57607738', '0.83602194', '0.307634', '0.90943002', '0.16916413', '0.14651874', '0.57605857', '0.29289799', '0.019864135', '0.45227472', '0.95940805', '0.68614336', '0.78555819', '0.6264062', '0.3529395', '0.11873453', '0.66712847', '0.26862175', '0.45228298', '0.33369741', '0.93529372', '0.78562206', '0.00025401606', '0.60232371', '0.11863546', '0.043715047', '0.64352185', '0.45216994', '0.70976029', '0.31016807', '0.78561834', '0.37659026', '0.97681228', '0.11914487', '0.33425678', '0.68650196', '0.28585589', '0.66740546', '0.019324179', '0.95255163', '0.0005829139', '0.35318287', '0.61882564', '0.71001143', '0.93563212', '0.28573879', '0.042947091', '0.26880363', '0.95238364', '0.37669737', '0.60197813', '0.6188584', '0.95965243', '0.30963278', '0.2854007', '0.29282239', '0.64294248', '0.95208091', '0.62567829', '0.97696645', '0.6191752'] 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', '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'] representative atom coordinates = [[1.6841807e-01 1.4538823e-01 3.2838390e-01] [5.0129264e-01 9.7636214e-01 4.9516130e-01] [1.6772974e-01 6.4322092e-01 8.2826767e-01] [8.3586429e-01 8.1102011e-01 1.6177783e-01] [5.0187776e-01 4.7712378e-01 4.9486749e-01] [1.6759484e-01 1.4315026e-01 8.2854154e-01] [3.3170648e-01 8.1279485e-01 1.6202791e-01] [4.7266743e-05 4.7856483e-01 4.9491902e-01] [6.6745447e-01 1.4445826e-01 8.2868691e-01] [5.0286877e-01 4.7791053e-01 7.4256875e-01] [8.3388995e-01 8.1130790e-01 6.6199560e-01] [5.0129427e-01 4.7813422e-01 9.9491978e-01] [1.7000663e-01 6.4170147e-01 3.2842022e-01] [8.3490331e-01 3.1059238e-01 6.6169350e-01] [5.0265842e-01 9.7525496e-01 9.9529454e-01] [6.6494074e-01 1.4464647e-01 3.2856023e-01] [3.3440054e-01 8.1003778e-01 6.6176605e-01] [9.9982852e-01 4.7735642e-01 9.9484438e-01] [5.0384310e-01 9.7223379e-01 2.4283776e-01] [8.3552140e-01 3.0783606e-01 1.6157610e-01] [8.3748836e-01 8.1270284e-01 4.0936147e-01] [1.7046774e-01 1.4599636e-01 7.6034324e-02] [3.3037201e-01 8.1324858e-01 4.0969410e-01] [9.9832346e-01 4.7915726e-01 7.4264889e-01] [6.6309450e-01 1.4662828e-01 7.6212693e-02] [8.3625802e-01 3.0591232e-01 4.0916067e-01] [5.0156492e-01 9.7458405e-01 7.4293290e-01] [1.6962555e-01 6.3926541e-01 7.5956058e-02] [8.3622246e-01 8.1275723e-01 9.0953505e-01] [5.0404499e-01 4.8080864e-01 2.4247842e-01] [6.6397955e-01 1.4542994e-01 5.7637940e-01] [3.3103474e-01 8.1149767e-01 9.0942846e-01] [9.9641919e-01 4.7918885e-01 2.4248924e-01] [1.6978535e-01 6.4087147e-01 5.7607738e-01] [8.3602194e-01 3.0763400e-01 9.0943002e-01] [1.6916413e-01 1.4651874e-01 5.7605857e-01] [2.9289799e-01 1.9864135e-02 4.5227472e-01] [9.5940805e-01 6.8614336e-01 7.8555819e-01] [6.2640620e-01 3.5293950e-01 1.1873453e-01] [6.6712847e-01 2.6862175e-01 4.5228298e-01] [3.3369741e-01 9.3529372e-01 7.8562206e-01] [2.5401606e-04 6.0232371e-01 1.1863546e-01] [4.3715047e-02 6.4352185e-01 4.5216994e-01] [7.0976029e-01 3.1016807e-01 7.8561834e-01] [3.7659026e-01 9.7681228e-01 1.1914487e-01] [3.3425678e-01 6.8650196e-01 2.8585589e-01] [6.6740546e-01 1.9324179e-02 9.5255163e-01] [5.8291390e-04 3.5318287e-01 6.1882564e-01] [7.1001143e-01 9.3563212e-01 2.8573879e-01] [4.2947091e-02 2.6880363e-01 9.5238364e-01] [3.7669737e-01 6.0197813e-01 6.1885840e-01] [9.5965243e-01 3.0963278e-01 2.8540070e-01] [2.9282239e-01 6.4294248e-01 9.5208091e-01] [6.2567829e-01 9.7696645e-01 6.1917520e-01]] spacegroup = 1 cell = [[8.3202, 0, 0], [4.1582501872512, 7.2069185946717, 0], [0.011693247130277, -0.00055313212881862, 10.419493423963]] ========================================= Step Time Energy fmax BFGS: 0 20:08:09 -332.394984 1.0890 BFGS: 1 20:08:09 -333.019285 0.9578 BFGS: 2 20:08:09 -334.040981 0.8007 BFGS: 3 20:08:09 -334.325344 0.3690 BFGS: 4 20:08:09 -334.416725 0.3963 BFGS: 5 20:08:09 -334.508060 0.4410 BFGS: 6 20:08:09 -334.646940 0.4650 BFGS: 7 20:08:09 -334.774106 0.2442 BFGS: 8 20:08:09 -334.802615 0.2071 BFGS: 9 20:08:09 -334.837404 0.2169 BFGS: 10 20:08:09 -334.890889 0.3462 BFGS: 11 20:08:09 -334.976776 0.4857 BFGS: 12 20:08:09 -335.064264 0.3873 BFGS: 13 20:08:10 -335.093851 0.1766 BFGS: 14 20:08:10 -335.100965 0.1484 BFGS: 15 20:08:10 -335.103356 0.1458 BFGS: 16 20:08:10 -335.109203 0.1418 BFGS: 17 20:08:10 -335.121339 0.2951 BFGS: 18 20:08:10 -335.132954 1.0008 BFGS: 19 20:08:10 -335.152451 0.6656 BFGS: 20 20:08:10 -335.181476 0.4136 BFGS: 21 20:08:10 -335.206395 0.4664 BFGS: 22 20:08:10 -335.236612 0.5421 BFGS: 23 20:08:10 -335.258992 0.5030 BFGS: 24 20:08:10 -335.284048 0.4444 BFGS: 25 20:08:10 -335.306849 0.4014 BFGS: 26 20:08:10 -335.328687 0.3510 BFGS: 27 20:08:10 -335.351386 0.3795 BFGS: 28 20:08:10 -335.373176 0.4091 BFGS: 29 20:08:11 -335.394362 0.4379 BFGS: 30 20:08:11 -335.416234 0.4632 BFGS: 31 20:08:11 -335.439083 0.4879 BFGS: 32 20:08:11 -335.463092 0.5009 BFGS: 33 20:08:11 -335.487801 0.5664 BFGS: 34 20:08:11 -335.516291 0.6279 BFGS: 35 20:08:11 -335.546081 0.6876 BFGS: 36 20:08:11 -335.577786 0.7342 BFGS: 37 20:08:11 -335.612022 0.7498 BFGS: 38 20:08:11 -335.648457 0.7798 BFGS: 39 20:08:11 -335.686958 1.2879 BFGS: 40 20:08:11 -335.729330 0.7918 BFGS: 41 20:08:11 -335.764869 1.3051 BFGS: 42 20:08:11 -335.810106 1.2481 BFGS: 43 20:08:11 -335.856654 1.9328 BFGS: 44 20:08:11 -335.915341 1.2705 BFGS: 45 20:08:12 -335.943921 5.7950 BFGS: 46 20:08:12 -335.648965 15.4104 BFGS: 47 20:08:12 -335.837013 5.9781 BFGS: 48 20:08:12 -335.929796 11.5948 BFGS: 49 20:08:12 -335.484091 16.3796 BFGS: 50 20:08:12 -335.790418 7.1466 BFGS: 51 20:08:12 -335.924496 7.0586 BFGS: 52 20:08:12 -336.004159 5.0932 BFGS: 53 20:08:12 -336.057753 4.0348 BFGS: 54 20:08:12 -336.082540 2.1173 BFGS: 55 20:08:12 -336.103311 2.1021 BFGS: 56 20:08:12 -336.122567 1.1109 BFGS: 57 20:08:12 -336.133906 1.1556 BFGS: 58 20:08:12 -336.145213 1.5237 BFGS: 59 20:08:12 -336.160580 0.8116 BFGS: 60 20:08:12 -336.178720 0.7123 BFGS: 61 20:08:13 -336.193471 0.6372 BFGS: 62 20:08:13 -336.202373 0.4600 BFGS: 63 20:08:13 -336.208316 0.7187 BFGS: 64 20:08:13 -336.217871 0.6750 BFGS: 65 20:08:13 -336.228882 0.6062 BFGS: 66 20:08:13 -336.233643 0.3783 BFGS: 67 20:08:13 -336.238813 0.3066 BFGS: 68 20:08:13 -336.244490 0.5943 BFGS: 69 20:08:13 -336.247854 0.2927 BFGS: 70 20:08:13 -336.251013 0.2079 BFGS: 71 20:08:13 -336.254683 0.3221 BFGS: 72 20:08:13 -336.256466 0.2573 BFGS: 73 20:08:13 -336.259097 0.1487 BFGS: 74 20:08:14 -336.261196 0.2021 BFGS: 75 20:08:14 -336.262595 0.2072 BFGS: 76 20:08:14 -336.263942 0.1152 BFGS: 77 20:08:14 -336.265160 0.0906 BFGS: 78 20:08:14 -336.266171 0.1477 BFGS: 79 20:08:14 -336.266992 0.1270 BFGS: 80 20:08:14 -336.267444 0.0533 BFGS: 81 20:08:14 -336.267808 0.0421 BFGS: 82 20:08:14 -336.268063 0.0683 BFGS: 83 20:08:14 -336.268228 0.0413 BFGS: 84 20:08:14 -336.268367 0.0239 BFGS: 85 20:08:14 -336.268467 0.0255 BFGS: 86 20:08:14 -336.268578 0.0280 BFGS: 87 20:08:14 -336.268635 0.0146 BFGS: 88 20:08:15 -336.268661 0.0103 BFGS: 89 20:08:15 -336.268683 0.0225 BFGS: 90 20:08:15 -336.268707 0.0225 BFGS: 91 20:08:15 -336.268736 0.0130 BFGS: 92 20:08:15 -336.268757 0.0066 BFGS: 93 20:08:15 -336.268774 0.0097 BFGS: 94 20:08:15 -336.268786 0.0096 BFGS: 95 20:08:15 -336.268795 0.0107 BFGS: 96 20:08:15 -336.268794 0.0095 BFGS: 97 20:08:15 -336.268791 0.0088 BFGS: 98 20:08:15 -336.268787 0.0090 BFGS: 99 20:08:15 -336.268788 0.0087 BFGS: 100 20:08:15 -336.268791 0.0076 BFGS: 101 20:08:16 -336.268799 0.0061 BFGS: 102 20:08:16 -336.268803 0.0074 BFGS: 103 20:08:16 -336.268805 0.0092 BFGS: 104 20:08:16 -336.268795 0.0106 BFGS: 105 20:08:16 -336.268783 0.0071 BFGS: 106 20:08:16 -336.268771 0.0039 BFGS: 107 20:08:16 -336.268765 0.0047 BFGS: 108 20:08:16 -336.268762 0.0087 BFGS: 109 20:08:16 -336.268766 0.0079 BFGS: 110 20:08:16 -336.268770 0.0040 BFGS: 111 20:08:16 -336.268773 0.0013 BFGS: 112 20:08:16 -336.268772 0.0032 BFGS: 113 20:08:17 -336.268769 0.0042 BFGS: 114 20:08:17 -336.268765 0.0029 BFGS: 115 20:08:17 -336.268762 0.0011 BFGS: 116 20:08:17 -336.268760 0.0015 BFGS: 117 20:08:17 -336.268760 0.0026 BFGS: 118 20:08:17 -336.268760 0.0023 BFGS: 119 20:08:17 -336.268761 0.0011 BFGS: 120 20:08:17 -336.268760 0.0014 BFGS: 121 20:08:17 -336.268757 0.0031 BFGS: 122 20:08:17 -336.268753 0.0032 BFGS: 123 20:08:17 -336.268749 0.0019 BFGS: 124 20:08:17 -336.268746 0.0007 BFGS: 125 20:08:17 -336.268745 0.0020 BFGS: 126 20:08:18 -336.268744 0.0033 BFGS: 127 20:08:18 -336.268744 0.0031 BFGS: 128 20:08:18 -336.268743 0.0014 BFGS: 129 20:08:18 -336.268742 0.0010 BFGS: 130 20:08:18 -336.268740 0.0019 BFGS: 131 20:08:18 -336.268738 0.0020 BFGS: 132 20:08:18 -336.268737 0.0011 BFGS: 133 20:08:18 -336.268736 0.0010 BFGS: 134 20:08:18 -336.268736 0.0017 BFGS: 135 20:08:18 -336.268736 0.0020 BFGS: 136 20:08:18 -336.268736 0.0014 BFGS: 137 20:08:18 -336.268735 0.0007 BFGS: 138 20:08:18 -336.268734 0.0012 BFGS: 139 20:08:19 -336.268732 0.0015 BFGS: 140 20:08:19 -336.268732 0.0012 BFGS: 141 20:08:19 -336.268733 0.0006 BFGS: 142 20:08:19 -336.268734 0.0007 BFGS: 143 20:08:19 -336.268736 0.0008 BFGS: 144 20:08:19 -336.268738 0.0007 BFGS: 145 20:08:19 -336.268739 0.0007 BFGS: 146 20:08:19 -336.268740 0.0010 BFGS: 147 20:08:19 -336.268739 0.0008 BFGS: 148 20:08:19 -336.268739 0.0005 BFGS: 149 20:08:19 -336.268739 0.0004 BFGS: 150 20:08:19 -336.268739 0.0008 BFGS: 151 20:08:20 -336.268740 0.0010 BFGS: 152 20:08:20 -336.268742 0.0008 BFGS: 153 20:08:20 -336.268743 0.0006 BFGS: 154 20:08:20 -336.268744 0.0008 BFGS: 155 20:08:20 -336.268744 0.0008 BFGS: 156 20:08:20 -336.268744 0.0006 BFGS: 157 20:08:20 -336.268743 0.0005 BFGS: 158 20:08:20 -336.268744 0.0008 BFGS: 159 20:08:20 -336.268745 0.0009 BFGS: 160 20:08:20 -336.268746 0.0009 BFGS: 161 20:08:20 -336.268748 0.0006 BFGS: 162 20:08:20 -336.268748 0.0004 BFGS: 163 20:08:20 -336.268748 0.0006 BFGS: 164 20:08:21 -336.268747 0.0010 BFGS: 165 20:08:21 -336.268747 0.0009 BFGS: 166 20:08:21 -336.268747 0.0003 BFGS: 167 20:08:21 -336.268748 0.0003 BFGS: 168 20:08:21 -336.268749 0.0006 BFGS: 169 20:08:21 -336.268750 0.0006 BFGS: 170 20:08:21 -336.268750 0.0003 BFGS: 171 20:08:21 -336.268750 0.0003 BFGS: 172 20:08:21 -336.268750 0.0003 BFGS: 173 20:08:21 -336.268750 0.0003 BFGS: 174 20:08:21 -336.268750 0.0003 BFGS: 175 20:08:21 -336.268750 0.0002 BFGS: 176 20:08:21 -336.268750 0.0003 BFGS: 177 20:08:22 -336.268750 0.0003 BFGS: 178 20:08:22 -336.268750 0.0001 BFGS: 179 20:08:22 -336.268750 0.0001 BFGS: 180 20:08:22 -336.268750 0.0001 BFGS: 181 20:08:22 -336.268750 0.0001 BFGS: 182 20:08:22 -336.268750 0.0001 BFGS: 183 20:08:22 -336.268750 0.0000 BFGS: 184 20:08:22 -336.268750 0.0000 BFGS: 185 20:08:22 -336.268750 0.0001 BFGS: 186 20:08:22 -336.268750 0.0000 BFGS: 187 20:08:22 -336.268750 0.0000 BFGS: 188 20:08:22 -336.268750 0.0001 BFGS: 189 20:08:23 -336.268750 0.0000 BFGS: 190 20:08:23 -336.268750 0.0000 BFGS: 191 20:08:23 -336.268750 0.0000 BFGS: 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0.0000 BFGS: 9959 20:20:43 -336.268750 0.0000 BFGS: 9960 20:20:43 -336.268750 0.0000 BFGS: 9961 20:20:43 -336.268750 0.0000 BFGS: 9962 20:20:43 -336.268750 0.0000 BFGS: 9963 20:20:43 -336.268750 0.0000 BFGS: 9964 20:20:43 -336.268750 0.0000 BFGS: 9965 20:20:43 -336.268750 0.0000 BFGS: 9966 20:20:43 -336.268750 0.0000 BFGS: 9967 20:20:43 -336.268750 0.0000 BFGS: 9968 20:20:43 -336.268750 0.0000 BFGS: 9969 20:20:43 -336.268750 0.0000 BFGS: 9970 20:20:43 -336.268750 0.0000 BFGS: 9971 20:20:43 -336.268750 0.0000 BFGS: 9972 20:20:44 -336.268750 0.0000 BFGS: 9973 20:20:44 -336.268750 0.0000 BFGS: 9974 20:20:44 -336.268750 0.0000 BFGS: 9975 20:20:44 -336.268750 0.0000 BFGS: 9976 20:20:44 -336.268750 0.0000 BFGS: 9977 20:20:44 -336.268750 0.0000 BFGS: 9978 20:20:44 -336.268750 0.0000 BFGS: 9979 20:20:44 -336.268750 0.0000 BFGS: 9980 20:20:44 -336.268750 0.0000 BFGS: 9981 20:20:44 -336.268750 0.0000 BFGS: 9982 20:20:44 -336.268750 0.0000 BFGS: 9983 20:20:44 -336.268750 0.0000 BFGS: 9984 20:20:44 -336.268750 0.0000 BFGS: 9985 20:20:45 -336.268750 0.0000 BFGS: 9986 20:20:45 -336.268750 0.0000 BFGS: 9987 20:20:45 -336.268750 0.0000 BFGS: 9988 20:20:45 -336.268750 0.0000 BFGS: 9989 20:20:45 -336.268750 0.0000 BFGS: 9990 20:20:45 -336.268750 0.0000 BFGS: 9991 20:20:45 -336.268750 0.0000 BFGS: 9992 20:20:45 -336.268750 0.0000 BFGS: 9993 20:20:45 -336.268750 0.0000 BFGS: 9994 20:20:45 -336.268750 0.0000 BFGS: 9995 20:20:45 -336.268750 0.0000 BFGS: 9996 20:20:45 -336.268750 0.0000 BFGS: 9997 20:20:45 -336.268750 0.0000 BFGS: 9998 20:20:46 -336.268750 0.0000 BFGS: 9999 20:20:46 -336.268750 0.0000 BFGS: 10000 20:20:46 -336.268750 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.1783560794360278e-05 eV/Angstrom Maximum stress component: 1.7520465412755535e-09 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.17277144 0.17260602 0.33221183] [0.50610478 0.94358218 0.49887849] [0.17277145 0.61024881 0.83221183] [0.863124 0.81558681 0.16554517] [0.52979064 0.48225348 0.49887849] [0.19645733 0.14892016 0.83221183] [0.30076678 0.8392727 0.16554517] [0.96743348 0.50593933 0.49887849] [0.63410011 0.17260603 0.83221183] [0.54428381 0.49059065 0.73762909] [0.83943812 0.83927268 0.66554516] [0.50610478 0.50593938 0.9988785 ] [0.19645731 0.61024884 0.33221183] [0.86312398 0.2769155 0.66554516] [0.52979068 0.94358213 0.9988785 ] [0.63410013 0.14892014 0.33221183] [0.3007668 0.81558682 0.66554516] [0.96743343 0.48225348 0.9988785 ] [0.54428377 0.92075187 0.23762907] [0.83943811 0.27691548 0.16554517] [0.87761713 0.82392397 0.40429573] [0.21095043 0.15725734 0.07096242] [0.2779365 0.85376583 0.40429573] [0.94460314 0.52043251 0.73762909] [0.61126982 0.18709913 0.07096242] [0.84777527 0.25408519 0.40429573] [0.51444195 0.92075184 0.73762908] [0.18110863 0.58741853 0.07096242] [0.8477753 0.85376582 0.90429576] [0.51444195 0.52043247 0.23762907] [0.61126981 0.1572573 0.57096241] [0.27793647 0.823924 0.90429576] [0.94460317 0.49059065 0.23762907] [0.21095048 0.58741852 0.57096241] [0.87761711 0.25408518 0.90429576] [0.1811086 0.18709918 0.57096241] [0.2819248 0.04239322 0.45359799] [0.94859148 0.70905988 0.78693132] [0.61525815 0.37572653 0.12026463] [0.65515957 0.2580735 0.45359799] [0.32182624 0.92474018 0.78693132] [0.98849291 0.59140685 0.12026464] [0.06624451 0.63130828 0.45359799] [0.73291118 0.29797494 0.78693132] [0.39957783 0.96464162 0.12026463] [0.32182625 0.70905987 0.28693131] [0.65515958 0.0423932 0.95359797] [0.9884929 0.37572655 0.62026466] [0.73291117 0.92474018 0.28693131] [0.0662445 0.25807352 0.95359797] [0.39957785 0.59140684 0.62026466] [0.94859147 0.29797495 0.28693131] [0.28192481 0.63130828 0.95359797] [0.61525814 0.9646416 0.62026466]] cellpar = Cell([[7.949029179458423, 0.0010226810279837623, -0.003955783405695254], [3.9736291048504855, 6.8845733938253675, -0.0016229337650668085], [0.005297243729400226, -0.00054817933668248, 10.644511374580624]]) forces = [[-3.70275360e-07 -8.49308239e-08 5.41776810e-07] [-4.68962835e-07 2.35487025e-07 -9.63795080e-06] [ 1.01416158e-07 -3.56387381e-07 -5.22119901e-07] [-2.65075126e-07 2.01358270e-07 1.01323365e-05] [ 8.18823357e-09 -4.97471496e-07 -9.62490154e-06] [ 2.28330446e-07 2.73918161e-07 -5.28208097e-07] [-6.35480367e-08 -3.31895237e-07 1.01993208e-05] [ 4.30864409e-07 3.26303195e-07 -9.59765257e-06] [-3.35746141e-07 8.34465245e-08 -5.32022408e-07] [-3.10293566e-07 3.66331105e-07 -6.99863743e-06] [-4.54009993e-08 3.17248521e-07 -1.01605524e-05] [ 3.93564420e-07 -2.73383905e-07 9.61333931e-06] [ 1.10176262e-07 3.02606553e-07 5.22848615e-07] [ 2.94077416e-07 -1.40652199e-07 -1.01959905e-05] [-4.31009433e-07 -2.12772975e-07 9.64703897e-06] [ 2.21761252e-07 -2.65416738e-07 5.17029743e-07] [-3.02895492e-07 -2.35918348e-07 -1.01834511e-05] [ 8.32332584e-08 4.70210266e-07 9.64684228e-06] [ 4.35508844e-07 -8.61838165e-08 6.99623708e-06] [ 3.51224824e-07 1.35483114e-07 1.01711026e-05] [ 1.36037723e-07 1.44965557e-07 -4.42370022e-06] [ 1.61094601e-07 -4.05978113e-07 1.14554463e-05] [-1.92253826e-07 5.22866726e-08 -4.44890599e-06] [-8.05421618e-08 -4.05294465e-07 -6.99228849e-06] [ 3.08617007e-07 3.61383972e-07 1.14630459e-05] [ 5.33099520e-08 -9.81927548e-08 -4.46104558e-06] [ 4.17054011e-07 1.47794570e-07 -6.94696798e-06] [-4.32646187e-07 4.91745163e-08 1.14415143e-05] [-1.13416416e-07 -6.14103957e-08 4.45603764e-06] [-1.31612348e-07 4.44525824e-07 6.98920570e-06] [ 1.78755704e-07 3.47927756e-07 -1.14615122e-05] [ 1.34285512e-07 -1.64089810e-07 4.46045629e-06] [-2.47978659e-07 -3.06088108e-07 6.96430380e-06] [-4.97484976e-07 -1.22075960e-07 -1.14586754e-05] [ 3.23413712e-08 1.29812411e-07 4.47393241e-06] [ 2.65089950e-07 -3.48644506e-07 -1.14542303e-05] [ 5.32176533e-07 1.16245469e-07 1.45058338e-05] [ 2.08627868e-07 1.84421800e-07 7.27931330e-06] [-7.26685767e-07 -2.93164270e-07 -2.17705625e-05] [-3.30148480e-07 3.50739636e-07 1.44864734e-05] [-2.35765506e-07 1.14474645e-07 7.24865819e-06] [ 5.80678013e-07 -4.99118577e-07 -2.17810269e-05] [-1.69415327e-07 -4.85999783e-07 1.44620279e-05] [ 2.91899763e-08 -2.58044685e-07 7.28454505e-06] [ 1.49741711e-07 8.17188413e-07 -2.17835608e-05] [ 2.52296901e-07 -1.46453729e-07 -7.27317462e-06] [ 4.60804112e-07 -1.06774919e-07 -1.44584637e-05] [-7.84335632e-07 2.38969281e-07 2.17710542e-05] [-2.48189392e-07 -1.11801369e-07 -7.32158854e-06] [-4.00759023e-07 -3.53799438e-07 -1.44402048e-05] [ 6.27073417e-07 4.88543391e-07 2.17495485e-05] [-2.54154832e-08 2.93954917e-07 -7.31421895e-06] [-9.12239534e-08 4.54818068e-07 -1.44658686e-05] [ 1.15560269e-07 -7.97675853e-07 2.17582130e-05]] stress = [ 1.58898187e-09 2.47338888e-10 7.10992813e-10 -1.75204654e-09 -2.37687073e-10 4.87586432e-10] energy per atom = -6.131192456366635 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP54_1_36a_18a, while relaxed is A2B_hR18_161_2b_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.