element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP144_224_ij2k_l Parameter names: ['a', 'y1', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.6402', '0.86679988', '0.83285201', '0.47160972', '0.26268769', '0.31553669', '0.90101136', '0.73573295', '0.095456763', '0.56078114'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.61679988 0.11679988] [0.25 0.58285201 0.91714799] [0.22160972 0.22160972 0.01268769] [0.06553669 0.06553669 0.65101136] [0.48573295 0.84545676 0.31078114]] spacegroup = 224 cell = [[12.6402, 0, 0], [0, 12.6402, 0], [0, 0, 12.6402]] ========================================= Step Time Energy fmax BFGS: 0 17:26:41 -776.284444 48.112893 BFGS: 1 17:26:41 -847.438408 13.666800 BFGS: 2 17:26:42 -871.841391 6.247694 BFGS: 3 17:26:42 -877.933466 13.427474 BFGS: 4 17:26:43 -883.744101 7.963183 BFGS: 5 17:26:43 -885.630827 4.530835 BFGS: 6 17:26:44 -889.001270 2.318846 BFGS: 7 17:26:44 -890.498850 3.534274 BFGS: 8 17:26:45 -891.512758 2.145391 BFGS: 9 17:26:46 -891.576083 6.238582 BFGS: 10 17:26:46 -892.339569 0.402638 BFGS: 11 17:26:46 -892.495495 0.300298 BFGS: 12 17:26:47 -892.675242 0.612609 BFGS: 13 17:26:47 -892.717799 0.348785 BFGS: 14 17:26:48 -892.779556 0.242095 BFGS: 15 17:26:48 -892.789794 0.243706 BFGS: 16 17:26:49 -892.805394 0.247700 BFGS: 17 17:26:51 -892.818379 0.251330 BFGS: 18 17:26:52 -892.836989 0.251977 BFGS: 19 17:26:52 -892.856490 0.245304 BFGS: 20 17:26:53 -892.877416 0.229059 BFGS: 21 17:26:54 -892.895143 0.208536 BFGS: 22 17:26:55 -892.913211 0.186248 BFGS: 23 17:26:56 -892.936261 0.213627 BFGS: 24 17:26:57 -892.960901 0.229491 BFGS: 25 17:26:57 -892.986716 0.229646 BFGS: 26 17:26:58 -893.012738 0.220803 BFGS: 27 17:26:58 -893.038024 0.206312 BFGS: 28 17:26:59 -893.061734 0.187343 BFGS: 29 17:26:59 -893.083136 0.163833 BFGS: 30 17:27:00 -893.101317 0.135419 BFGS: 31 17:27:00 -893.114751 0.103074 BFGS: 32 17:27:01 -893.125653 0.070548 BFGS: 33 17:27:02 -893.131572 0.064307 BFGS: 34 17:27:02 -893.133098 0.057421 BFGS: 35 17:27:03 -893.133347 0.030733 BFGS: 36 17:27:03 -893.132643 0.010858 BFGS: 37 17:27:04 -893.132509 0.002544 BFGS: 38 17:27:04 -893.132561 0.000946 BFGS: 39 17:27:06 -893.132608 0.000308 BFGS: 40 17:27:06 -893.132616 0.000180 BFGS: 41 17:27:07 -893.132617 0.000054 BFGS: 42 17:27:08 -893.132617 0.000019 BFGS: 43 17:27:08 -893.132617 0.000001 BFGS: 44 17:27:09 -893.132617 0.000000 BFGS: 45 17:27:10 -893.132617 0.000000 BFGS: 46 17:27:10 -893.132617 0.000000 BFGS: 47 17:27:11 -893.132617 0.000000 Minimization converged after 47 steps. Maximum force component: 3.3900947477499654e-09 eV/Angstrom Maximum stress component: 1.1542299164296055e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.25 0.61128699 0.11128699] [0.75 0.38871301 0.11128699] [0.75 0.61128699 0.88871301] [0.25 0.38871301 0.88871301] [0.11128699 0.25 0.61128699] [0.11128699 0.75 0.38871301] [0.88871301 0.75 0.61128699] [0.88871301 0.25 0.38871301] [0.61128699 0.11128699 0.25 ] [0.38871301 0.11128699 0.75 ] [0.61128699 0.88871301 0.75 ] [0.38871301 0.88871301 0.25 ] [0.25 0.88871301 0.38871301] [0.75 0.11128699 0.38871301] [0.75 0.88871301 0.61128699] [0.25 0.11128699 0.61128699] [0.38871301 0.25 0.88871301] [0.38871301 0.75 0.11128699] [0.61128699 0.75 0.88871301] [0.61128699 0.25 0.11128699] [0.88871301 0.38871301 0.25 ] [0.11128699 0.38871301 0.75 ] [0.88871301 0.61128699 0.75 ] [0.11128699 0.61128699 0.25 ] [0.25 0.58173942 0.91826058] [0.75 0.41826058 0.91826058] [0.75 0.58173942 0.08173942] [0.25 0.41826058 0.08173942] [0.91826058 0.25 0.58173942] [0.91826058 0.75 0.41826058] [0.08173942 0.75 0.58173942] [0.08173942 0.25 0.41826058] [0.58173942 0.91826058 0.25 ] [0.41826058 0.91826058 0.75 ] [0.58173942 0.08173942 0.75 ] [0.41826058 0.08173942 0.25 ] [0.25 0.91826058 0.58173942] [0.75 0.08173942 0.58173942] [0.75 0.91826058 0.41826058] [0.25 0.08173942 0.41826058] [0.58173942 0.25 0.91826058] [0.58173942 0.75 0.08173942] [0.41826058 0.75 0.91826058] [0.41826058 0.25 0.08173942] [0.91826058 0.58173942 0.25 ] [0.08173942 0.58173942 0.75 ] [0.91826058 0.41826058 0.75 ] [0.08173942 0.41826058 0.25 ] [0.22512715 0.22512715 0.00549302] [0.77487285 0.77487285 0.00549302] [0.77487285 0.22512715 0.99450698] [0.22512715 0.77487285 0.99450698] [0.00549302 0.22512715 0.22512715] [0.00549302 0.77487285 0.77487285] [0.99450698 0.77487285 0.22512715] [0.99450698 0.22512715 0.77487285] [0.22512715 0.00549302 0.22512715] [0.77487285 0.00549302 0.77487285] [0.22512715 0.99450698 0.77487285] [0.77487285 0.99450698 0.22512715] [0.72512715 0.72512715 0.49450698] [0.27487285 0.27487285 0.49450698] [0.72512715 0.27487285 0.50549302] [0.27487285 0.72512715 0.50549302] [0.72512715 0.50549302 0.27487285] [0.27487285 0.50549302 0.72512715] [0.27487285 0.49450698 0.27487285] [0.72512715 0.49450698 0.72512715] [0.50549302 0.72512715 0.27487285] [0.50549302 0.27487285 0.72512715] [0.49450698 0.72512715 0.72512715] [0.49450698 0.27487285 0.27487285] [0.06391314 0.06391314 0.63287273] [0.93608686 0.93608686 0.63287273] [0.93608686 0.06391314 0.36712727] [0.06391314 0.93608686 0.36712727] [0.63287273 0.06391314 0.06391314] [0.63287273 0.93608686 0.93608686] [0.36712727 0.93608686 0.06391314] [0.36712727 0.06391314 0.93608686] [0.06391314 0.63287273 0.06391314] [0.93608686 0.63287273 0.93608686] [0.06391314 0.36712727 0.93608686] [0.93608686 0.36712727 0.06391314] [0.56391314 0.56391314 0.86712727] [0.43608686 0.43608686 0.86712727] [0.56391314 0.43608686 0.13287273] [0.43608686 0.56391314 0.13287273] [0.56391314 0.13287273 0.43608686] [0.43608686 0.13287273 0.56391314] [0.43608686 0.86712727 0.43608686] [0.56391314 0.86712727 0.56391314] [0.13287273 0.56391314 0.43608686] [0.13287273 0.43608686 0.56391314] [0.86712727 0.56391314 0.56391314] [0.86712727 0.43608686 0.43608686] [0.48915244 0.85049493 0.31904232] [0.51084756 0.14950507 0.31904232] [0.51084756 0.85049493 0.68095768] [0.48915244 0.14950507 0.68095768] [0.31904232 0.48915244 0.85049493] [0.31904232 0.51084756 0.14950507] [0.68095768 0.51084756 0.85049493] [0.68095768 0.48915244 0.14950507] [0.85049493 0.31904232 0.48915244] [0.14950507 0.31904232 0.51084756] [0.85049493 0.68095768 0.51084756] [0.14950507 0.68095768 0.48915244] [0.35049493 0.98915244 0.18095768] [0.64950507 0.01084756 0.18095768] [0.35049493 0.01084756 0.81904232] [0.64950507 0.98915244 0.81904232] [0.98915244 0.81904232 0.64950507] [0.01084756 0.81904232 0.35049493] [0.01084756 0.18095768 0.64950507] [0.98915244 0.18095768 0.35049493] [0.81904232 0.35049493 0.01084756] [0.81904232 0.64950507 0.98915244] [0.18095768 0.35049493 0.98915244] [0.18095768 0.64950507 0.01084756] [0.01084756 0.64950507 0.18095768] [0.98915244 0.35049493 0.18095768] [0.98915244 0.64950507 0.81904232] [0.01084756 0.35049493 0.81904232] [0.18095768 0.01084756 0.64950507] [0.18095768 0.98915244 0.35049493] [0.81904232 0.98915244 0.64950507] [0.81904232 0.01084756 0.35049493] [0.64950507 0.18095768 0.01084756] [0.35049493 0.18095768 0.98915244] [0.64950507 0.81904232 0.98915244] [0.35049493 0.81904232 0.01084756] [0.14950507 0.51084756 0.31904232] [0.85049493 0.48915244 0.31904232] [0.14950507 0.48915244 0.68095768] [0.85049493 0.51084756 0.68095768] [0.51084756 0.68095768 0.85049493] [0.48915244 0.68095768 0.14950507] [0.48915244 0.31904232 0.85049493] [0.51084756 0.31904232 0.14950507] [0.68095768 0.14950507 0.48915244] [0.68095768 0.85049493 0.51084756] [0.31904232 0.14950507 0.51084756] [0.31904232 0.85049493 0.48915244]] cellpar = Cell([[12.573304546914681, 9.001951144410884e-32, 1.819108065716128e-32], [6.074187312407305e-33, 12.573304546914681, 2.2237846865874845e-18], [-9.798073133359621e-33, 2.223784686587495e-18, 12.573304546914681]]) forces = [[-3.96743536e-29 3.48142658e-10 3.48142658e-10] [ 1.32247845e-29 -3.48142658e-10 3.48142658e-10] [ 1.98371768e-29 3.48142658e-10 -3.48142658e-10] [ 3.96743536e-29 -3.48142658e-10 -3.48142658e-10] [ 3.48142658e-10 1.01248804e-28 3.48142658e-10] [ 3.48142658e-10 -4.83496654e-29 -3.48142658e-10] [-3.48142658e-10 4.83496654e-29 3.48142658e-10] [-3.48142658e-10 -8.14116267e-29 -3.48142658e-10] [ 3.48142658e-10 3.48142658e-10 1.01248804e-28] [-3.48142658e-10 3.48142658e-10 7.47992345e-29] [ 3.48142658e-10 -3.48142658e-10 -8.14116267e-29] [-3.48142658e-10 -3.48142658e-10 -8.14116267e-29] [-6.61239227e-30 -3.48142658e-10 -3.48142658e-10] [ 3.30619614e-29 3.48142658e-10 -3.48142658e-10] [ 3.30619614e-29 -3.48142658e-10 3.48142658e-10] [-4.62867459e-29 3.48142658e-10 3.48142658e-10] [-3.48142658e-10 -8.14116267e-29 -3.48142658e-10] [-3.48142658e-10 6.81868422e-29 3.48142658e-10] [ 3.48142658e-10 -9.46364113e-29 -3.48142658e-10] [ 3.48142658e-10 9.13302151e-29 3.48142658e-10] [-3.48142658e-10 -3.48142658e-10 -8.47178229e-29] [ 3.48142658e-10 -3.48142658e-10 -5.49620576e-29] [-3.48142658e-10 3.48142658e-10 5.16558615e-29] [ 3.48142658e-10 3.48142658e-10 9.13302151e-29] [ 6.61239227e-30 2.83498404e-10 -2.83498404e-10] [ 5.28991382e-29 -2.83498404e-10 -2.83498404e-10] [ 3.30619614e-29 2.83498404e-10 2.83498404e-10] [-6.61239227e-30 -2.83498404e-10 2.83498404e-10] [-2.83498404e-10 6.66720878e-29 2.83498404e-10] [-2.83498404e-10 -5.34473032e-29 -2.83498404e-10] [ 2.83498404e-10 1.70791458e-29 2.83498404e-10] [ 2.83498404e-10 -2.69977342e-29 -2.83498404e-10] [ 2.83498404e-10 -2.83498404e-10 -3.36101264e-29] [-2.83498404e-10 -2.83498404e-10 -3.03039303e-29] [ 2.83498404e-10 2.83498404e-10 2.53446361e-29] [-2.83498404e-10 2.83498404e-10 7.32844801e-29] [ 2.64495691e-29 -2.83498404e-10 2.83498404e-10] [-5.28991382e-29 2.83498404e-10 2.83498404e-10] [-3.30619614e-29 -2.83498404e-10 -2.83498404e-10] [ 3.57882090e-43 2.83498404e-10 -2.83498404e-10] [ 2.83498404e-10 -6.00596955e-29 -2.83498404e-10] [ 2.83498404e-10 3.36101264e-29 2.83498404e-10] [-2.83498404e-10 -4.35287148e-29 -2.83498404e-10] [-2.83498404e-10 6.33658917e-29 2.83498404e-10] [-2.83498404e-10 2.83498404e-10 3.85694206e-29] [ 2.83498404e-10 2.83498404e-10 6.33658917e-29] [-2.83498404e-10 -2.83498404e-10 -1.04667535e-29] [ 2.83498404e-10 -2.83498404e-10 -3.69163226e-29] [ 9.01932360e-10 9.01932360e-10 -1.96738672e-11] [-9.01932360e-10 -9.01932360e-10 -1.96738672e-11] [-9.01932360e-10 9.01932360e-10 1.96738672e-11] [ 9.01932360e-10 -9.01932360e-10 1.96738672e-11] [-1.96738672e-11 9.01932360e-10 9.01932360e-10] [-1.96738672e-11 -9.01932360e-10 -9.01932360e-10] [ 1.96738672e-11 -9.01932360e-10 9.01932360e-10] [ 1.96738672e-11 9.01932360e-10 -9.01932360e-10] [ 9.01932360e-10 -1.96738672e-11 9.01932360e-10] [-9.01932360e-10 -1.96738672e-11 -9.01932360e-10] [ 9.01932360e-10 1.96738672e-11 -9.01932360e-10] [-9.01932360e-10 1.96738672e-11 9.01932360e-10] [ 9.01932360e-10 9.01932360e-10 1.96738672e-11] [-9.01932360e-10 -9.01932360e-10 1.96738672e-11] [ 9.01932360e-10 -9.01932360e-10 -1.96738672e-11] [-9.01932360e-10 9.01932360e-10 -1.96738672e-11] [ 9.01932360e-10 -1.96738672e-11 -9.01932360e-10] [-9.01932360e-10 -1.96738672e-11 9.01932360e-10] [-9.01932360e-10 1.96738672e-11 -9.01932360e-10] [ 9.01932360e-10 1.96738672e-11 9.01932360e-10] [-1.96738672e-11 9.01932360e-10 -9.01932360e-10] [-1.96738672e-11 -9.01932360e-10 9.01932360e-10] [ 1.96738672e-11 9.01932360e-10 9.01932360e-10] [ 1.96738672e-11 -9.01932360e-10 -9.01932360e-10] [ 1.26121597e-09 1.26121597e-09 -2.25342473e-10] [-1.26121597e-09 -1.26121597e-09 -2.25342473e-10] [-1.26121597e-09 1.26121597e-09 2.25342473e-10] [ 1.26121597e-09 -1.26121597e-09 2.25342473e-10] [-2.25342473e-10 1.26121597e-09 1.26121597e-09] [-2.25342473e-10 -1.26121597e-09 -1.26121597e-09] [ 2.25342473e-10 -1.26121597e-09 1.26121597e-09] [ 2.25342473e-10 1.26121597e-09 -1.26121597e-09] [ 1.26121597e-09 -2.25342473e-10 1.26121597e-09] [-1.26121597e-09 -2.25342473e-10 -1.26121597e-09] [ 1.26121597e-09 2.25342473e-10 -1.26121597e-09] [-1.26121597e-09 2.25342473e-10 1.26121597e-09] [ 1.26121597e-09 1.26121597e-09 2.25342473e-10] [-1.26121597e-09 -1.26121597e-09 2.25342473e-10] [ 1.26121597e-09 -1.26121597e-09 -2.25342473e-10] [-1.26121597e-09 1.26121597e-09 -2.25342473e-10] [ 1.26121597e-09 -2.25342473e-10 -1.26121597e-09] [-1.26121597e-09 -2.25342473e-10 1.26121597e-09] [-1.26121597e-09 2.25342473e-10 -1.26121597e-09] [ 1.26121597e-09 2.25342473e-10 1.26121597e-09] [-2.25342473e-10 1.26121597e-09 -1.26121597e-09] [-2.25342473e-10 -1.26121597e-09 1.26121597e-09] [ 2.25342473e-10 1.26121597e-09 1.26121597e-09] [ 2.25342473e-10 -1.26121597e-09 -1.26121597e-09] [ 7.92717601e-10 -2.73085472e-09 3.39009475e-09] [-7.92717601e-10 2.73085472e-09 3.39009475e-09] [-7.92717601e-10 -2.73085472e-09 -3.39009475e-09] [ 7.92717601e-10 2.73085472e-09 -3.39009475e-09] [ 3.39009475e-09 7.92717601e-10 -2.73085472e-09] [ 3.39009475e-09 -7.92717601e-10 2.73085472e-09] [-3.39009475e-09 -7.92717601e-10 -2.73085472e-09] [-3.39009475e-09 7.92717601e-10 2.73085472e-09] [-2.73085472e-09 3.39009475e-09 7.92717601e-10] [ 2.73085472e-09 3.39009475e-09 -7.92717601e-10] [-2.73085472e-09 -3.39009475e-09 -7.92717601e-10] [ 2.73085472e-09 -3.39009475e-09 7.92717601e-10] [-2.73085472e-09 7.92717601e-10 -3.39009475e-09] [ 2.73085472e-09 -7.92717601e-10 -3.39009475e-09] [-2.73085472e-09 -7.92717601e-10 3.39009475e-09] [ 2.73085472e-09 7.92717601e-10 3.39009475e-09] [ 7.92717601e-10 3.39009475e-09 2.73085472e-09] [-7.92717601e-10 3.39009475e-09 -2.73085472e-09] [-7.92717601e-10 -3.39009475e-09 2.73085472e-09] [ 7.92717601e-10 -3.39009475e-09 -2.73085472e-09] [ 3.39009475e-09 -2.73085472e-09 -7.92717601e-10] [ 3.39009475e-09 2.73085472e-09 7.92717601e-10] [-3.39009475e-09 -2.73085472e-09 7.92717601e-10] [-3.39009475e-09 2.73085472e-09 -7.92717601e-10] [-7.92717601e-10 2.73085472e-09 -3.39009475e-09] [ 7.92717601e-10 -2.73085472e-09 -3.39009475e-09] [ 7.92717601e-10 2.73085472e-09 3.39009475e-09] [-7.92717601e-10 -2.73085472e-09 3.39009475e-09] [-3.39009475e-09 -7.92717601e-10 2.73085472e-09] [-3.39009475e-09 7.92717601e-10 -2.73085472e-09] [ 3.39009475e-09 7.92717601e-10 2.73085472e-09] [ 3.39009475e-09 -7.92717601e-10 -2.73085472e-09] [ 2.73085472e-09 -3.39009475e-09 -7.92717601e-10] [-2.73085472e-09 -3.39009475e-09 7.92717601e-10] [ 2.73085472e-09 3.39009475e-09 7.92717601e-10] [-2.73085472e-09 3.39009475e-09 -7.92717601e-10] [ 2.73085472e-09 -7.92717601e-10 3.39009475e-09] [-2.73085472e-09 7.92717601e-10 3.39009475e-09] [ 2.73085472e-09 7.92717601e-10 -3.39009475e-09] [-2.73085472e-09 -7.92717601e-10 -3.39009475e-09] [-7.92717601e-10 -3.39009475e-09 -2.73085472e-09] [ 7.92717601e-10 -3.39009475e-09 2.73085472e-09] [ 7.92717601e-10 3.39009475e-09 -2.73085472e-09] [-7.92717601e-10 3.39009475e-09 2.73085472e-09] [-3.39009475e-09 2.73085472e-09 7.92717601e-10] [-3.39009475e-09 -2.73085472e-09 -7.92717601e-10] [ 3.39009475e-09 2.73085472e-09 -7.92717601e-10] [ 3.39009475e-09 -2.73085472e-09 7.92717601e-10]] stress = [ 1.15422992e-11 1.15422992e-11 1.15422992e-11 -1.23002626e-28 2.28041167e-61 7.36744839e-61] energy per atom = -6.106296738857158 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0