Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Pd EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Pd__MO_169076431435_000 fcc [3.889999973773959] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:36:54 -993.981780 1.7104 MDMin: 1 12:36:55 -994.192637 1.2585 MDMin: 2 12:36:55 -994.475413 0.3556 MDMin: 3 12:36:55 -994.579614 0.1177 MDMin: 4 12:36:55 -994.607158 0.1717 MDMin: 5 12:36:55 -994.614998 0.0645 MDMin: 6 12:36:55 -994.620540 0.0587 MDMin: 7 12:36:55 -994.625722 0.0538 MDMin: 8 12:36:55 -994.629933 0.0791 MDMin: 9 12:36:56 -994.632204 0.0613 MDMin: 10 12:36:56 -994.633430 0.0357 MDMin: 11 12:36:56 -994.634931 0.0336 MDMin: 12 12:36:56 -994.636611 0.0439 MDMin: 13 12:36:56 -994.637975 0.0630 MDMin: 14 12:36:56 -994.638751 0.0377 MDMin: 15 12:36:56 -994.639466 0.0248 MDMin: 16 12:36:57 -994.640303 0.0300 MDMin: 17 12:36:57 -994.641200 0.0353 MDMin: 18 12:36:57 -994.641842 0.0374 MDMin: 19 12:36:57 -994.642262 0.0186 MDMin: 20 12:36:57 -994.642750 0.0154 MDMin: 21 12:36:57 -994.643343 0.0228 MDMin: 22 12:36:57 -994.643920 0.0298 MDMin: 23 12:36:58 -994.644263 0.0273 MDMin: 24 12:36:58 -994.644516 0.0132 MDMin: 25 12:36:58 -994.644854 0.0121 MDMin: 26 12:36:58 -994.645274 0.0140 MDMin: 27 12:36:58 -994.645677 0.0259 MDMin: 28 12:36:58 -994.645883 0.0155 MDMin: 29 12:36:58 -994.646037 0.0099 MDMin: 30 12:36:59 -994.646251 0.0100 MDMin: 31 12:36:59 -994.646528 0.0096 MDMin: 32 12:36:59 -994.646806 0.0166 MDMin: 33 12:37:00 -994.646951 0.0143 MDMin: 34 12:37:00 -994.647021 0.0076 MDMin: 35 12:37:01 -994.647145 0.0074 MDMin: 36 12:37:01 -994.647324 0.0068 MDMin: 37 12:37:02 -994.647526 0.0067 MDMin: 38 12:37:02 -994.647730 0.0153 MDMin: 39 12:37:02 -994.647811 0.0135 MDMin: 40 12:37:03 -994.647828 0.0080 MDMin: 41 12:37:03 -994.647872 0.0050 MDMin: 42 12:37:04 -994.647932 0.0052 MDMin: 43 12:37:04 -994.647997 0.0051 MDMin: 44 12:37:04 -994.648065 0.0077 MDMin: 45 12:37:05 -994.648103 0.0055 MDMin: 46 12:37:05 -994.648133 0.0042 MDMin: 47 12:37:06 -994.648168 0.0037 MDMin: 48 12:37:06 -994.648213 0.0038 MDMin: 49 12:37:06 -994.648257 0.0056 MDMin: 50 12:37:07 -994.648282 0.0048 MDMin: 51 12:37:07 -994.648298 0.0031 MDMin: 52 12:37:07 -994.648318 0.0030 MDMin: 53 12:37:08 -994.648349 0.0031 MDMin: 54 12:37:08 -994.648376 0.0053 MDMin: 55 12:37:09 -994.648394 0.0055 MDMin: 56 12:37:10 -994.648402 0.0024 MDMin: 57 12:37:10 -994.648415 0.0023 MDMin: 58 12:37:11 -994.648434 0.0024 MDMin: 59 12:37:11 -994.648457 0.0036 MDMin: 60 12:37:12 -994.648475 0.0061 MDMin: 61 12:37:12 -994.648492 0.0037 MDMin: 62 12:37:13 -994.648495 0.0016 MDMin: 63 12:37:13 -994.648504 0.0018 MDMin: 64 12:37:13 -994.648513 0.0021 MDMin: 65 12:37:14 -994.648521 0.0023 MDMin: 66 12:37:14 -994.648528 0.0018 MDMin: 67 12:37:14 -994.648533 0.0016 MDMin: 68 12:37:15 -994.648538 0.0018 MDMin: 69 12:37:15 -994.648544 0.0020 MDMin: 70 12:37:15 -994.648551 0.0014 MDMin: 71 12:37:15 -994.648556 0.0014 MDMin: 72 12:37:16 -994.648559 0.0018 MDMin: 73 12:37:16 -994.648562 0.0015 MDMin: 74 12:37:16 -994.648567 0.0011 MDMin: 75 12:37:16 -994.648571 0.0016 MDMin: 76 12:37:17 -994.648575 0.0017 MDMin: 77 12:37:17 -994.648578 0.0010 Optimization terminated successfully. Current function value: 994.643724 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5839421416405912 Migration Energy: 0.8223335189384215 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:37:18 -1948.017899 1.7207 MDMin: 1 12:37:19 -1948.231070 1.2644 MDMin: 2 12:37:19 -1948.515894 0.3553 MDMin: 3 12:37:19 -1948.620464 0.1175 MDMin: 4 12:37:19 -1948.648044 0.1719 MDMin: 5 12:37:19 -1948.655867 0.0651 MDMin: 6 12:37:19 -1948.661158 0.0591 MDMin: 7 12:37:20 -1948.665900 0.0540 MDMin: 8 12:37:20 -1948.669622 0.0781 MDMin: 9 12:37:20 -1948.671447 0.0541 MDMin: 10 12:37:20 -1948.672558 0.0337 MDMin: 11 12:37:21 -1948.673882 0.0320 MDMin: 12 12:37:21 -1948.675300 0.0417 MDMin: 13 12:37:21 -1948.676471 0.0566 MDMin: 14 12:37:22 -1948.677137 0.0339 MDMin: 15 12:37:22 -1948.677803 0.0238 MDMin: 16 12:37:23 -1948.678595 0.0300 MDMin: 17 12:37:23 -1948.679397 0.0353 MDMin: 18 12:37:23 -1948.680001 0.0354 MDMin: 19 12:37:24 -1948.680415 0.0188 MDMin: 20 12:37:24 -1948.680913 0.0153 MDMin: 21 12:37:25 -1948.681510 0.0241 MDMin: 22 12:37:25 -1948.682083 0.0305 MDMin: 23 12:37:26 -1948.682468 0.0287 MDMin: 24 12:37:26 -1948.682758 0.0126 MDMin: 25 12:37:27 -1948.683130 0.0143 MDMin: 26 12:37:27 -1948.683587 0.0176 MDMin: 27 12:37:28 -1948.684020 0.0292 MDMin: 28 12:37:29 -1948.684289 0.0191 MDMin: 29 12:37:29 -1948.684500 0.0099 MDMin: 30 12:37:30 -1948.684782 0.0104 MDMin: 31 12:37:30 -1948.685129 0.0136 MDMin: 32 12:37:31 -1948.685457 0.0220 MDMin: 33 12:37:31 -1948.685651 0.0147 MDMin: 34 12:37:32 -1948.685793 0.0088 MDMin: 35 12:37:32 -1948.685991 0.0077 MDMin: 36 12:37:33 -1948.686243 0.0091 MDMin: 37 12:37:33 -1948.686495 0.0148 MDMin: 38 12:37:34 -1948.686653 0.0141 MDMin: 39 12:37:34 -1948.686738 0.0067 MDMin: 40 12:37:35 -1948.686877 0.0068 MDMin: 41 12:37:35 -1948.687066 0.0062 MDMin: 42 12:37:36 -1948.687286 0.0076 MDMin: 43 12:37:36 -1948.687471 0.0164 MDMin: 44 12:37:37 -1948.687528 0.0056 MDMin: 45 12:37:37 -1948.687617 0.0053 MDMin: 46 12:37:38 -1948.687744 0.0052 MDMin: 47 12:37:38 -1948.687898 0.0048 MDMin: 48 12:37:39 -1948.688058 0.0070 MDMin: 49 12:37:39 -1948.688156 0.0118 MDMin: 50 12:37:40 -1948.688171 0.0060 MDMin: 51 12:37:40 -1948.688217 0.0047 MDMin: 52 12:37:40 -1948.688256 0.0040 MDMin: 53 12:37:41 -1948.688312 0.0041 MDMin: 54 12:37:41 -1948.688374 0.0071 MDMin: 55 12:37:42 -1948.688431 0.0114 MDMin: 56 12:37:42 -1948.688457 0.0048 MDMin: 57 12:37:43 -1948.688487 0.0035 MDMin: 58 12:37:43 -1948.688528 0.0045 MDMin: 59 12:37:44 -1948.688572 0.0064 MDMin: 60 12:37:44 -1948.688610 0.0094 MDMin: 61 12:37:45 -1948.688630 0.0032 MDMin: 62 12:37:45 -1948.688653 0.0031 MDMin: 63 12:37:46 -1948.688688 0.0031 MDMin: 64 12:37:46 -1948.688722 0.0060 MDMin: 65 12:37:46 -1948.688750 0.0064 MDMin: 66 12:37:47 -1948.688765 0.0028 MDMin: 67 12:37:47 -1948.688783 0.0026 MDMin: 68 12:37:48 -1948.688809 0.0026 MDMin: 69 12:37:48 -1948.688840 0.0037 MDMin: 70 12:37:49 -1948.688860 0.0058 MDMin: 71 12:37:49 -1948.688870 0.0023 MDMin: 72 12:37:49 -1948.688885 0.0022 MDMin: 73 12:37:50 -1948.688905 0.0021 MDMin: 74 12:37:50 -1948.688929 0.0027 MDMin: 75 12:37:51 -1948.688954 0.0031 MDMin: 76 12:37:51 -1948.688964 0.0025 MDMin: 77 12:37:51 -1948.688969 0.0018 MDMin: 78 12:37:52 -1948.688979 0.0019 MDMin: 79 12:37:52 -1948.688991 0.0023 MDMin: 80 12:37:53 -1948.689007 0.0020 MDMin: 81 12:37:53 -1948.689021 0.0030 MDMin: 82 12:37:53 -1948.689028 0.0016 MDMin: 83 12:37:54 -1948.689033 0.0014 MDMin: 84 12:37:54 -1948.689039 0.0018 MDMin: 85 12:37:54 -1948.689048 0.0022 MDMin: 86 12:37:54 -1948.689059 0.0021 MDMin: 87 12:37:55 -1948.689067 0.0042 MDMin: 88 12:37:55 -1948.689070 0.0013 MDMin: 89 12:37:56 -1948.689075 0.0012 MDMin: 90 12:37:56 -1948.689080 0.0016 MDMin: 91 12:37:56 -1948.689088 0.0024 MDMin: 92 12:37:57 -1948.689097 0.0020 MDMin: 93 12:37:57 -1948.689102 0.0025 MDMin: 94 12:37:58 -1948.689104 0.0010 MDMin: 95 12:37:58 -1948.689107 0.0018 MDMin: 96 12:37:59 -1948.689111 0.0020 MDMin: 97 12:37:59 -1948.689117 0.0012 MDMin: 98 12:38:00 -1948.689121 0.0013 MDMin: 99 12:38:00 -1948.689124 0.0020 MDMin: 100 12:38:01 -1948.689126 0.0010 MDMin: 101 12:38:01 -1948.689129 0.0009 Optimization terminated successfully. Current function value: 1948.684234 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5821012756052824 Migration Energy: 0.8236649813061376 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:38:03 -3371.258267 1.7215 MDMin: 1 12:38:03 -3371.471635 1.2647 MDMin: 2 12:38:03 -3371.756552 0.3549 MDMin: 3 12:38:04 -3371.861015 0.1176 MDMin: 4 12:38:04 -3371.888514 0.1717 MDMin: 5 12:38:05 -3371.896346 0.0650 MDMin: 6 12:38:05 -3371.901659 0.0591 MDMin: 7 12:38:05 -3371.906398 0.0543 MDMin: 8 12:38:06 -3371.910061 0.0786 MDMin: 9 12:38:06 -3371.911800 0.0531 MDMin: 10 12:38:07 -3371.912876 0.0331 MDMin: 11 12:38:07 -3371.914144 0.0319 MDMin: 12 12:38:07 -3371.915476 0.0414 MDMin: 13 12:38:08 -3371.916541 0.0548 MDMin: 14 12:38:08 -3371.917132 0.0306 MDMin: 15 12:38:09 -3371.917749 0.0227 MDMin: 16 12:38:09 -3371.918481 0.0293 MDMin: 17 12:38:10 -3371.919198 0.0346 MDMin: 18 12:38:10 -3371.919711 0.0320 MDMin: 19 12:38:11 -3371.920076 0.0170 MDMin: 20 12:38:12 -3371.920524 0.0144 MDMin: 21 12:38:12 -3371.921066 0.0233 MDMin: 22 12:38:12 -3371.921569 0.0296 MDMin: 23 12:38:13 -3371.921895 0.0256 MDMin: 24 12:38:13 -3371.922155 0.0117 MDMin: 25 12:38:14 -3371.922492 0.0135 MDMin: 26 12:38:14 -3371.922910 0.0172 MDMin: 27 12:38:15 -3371.923297 0.0281 MDMin: 28 12:38:15 -3371.923535 0.0177 MDMin: 29 12:38:16 -3371.923733 0.0096 MDMin: 30 12:38:16 -3371.923995 0.0096 MDMin: 31 12:38:16 -3371.924319 0.0135 MDMin: 32 12:38:17 -3371.924622 0.0218 MDMin: 33 12:38:17 -3371.924806 0.0141 MDMin: 34 12:38:18 -3371.924949 0.0079 MDMin: 35 12:38:18 -3371.925144 0.0069 MDMin: 36 12:38:19 -3371.925390 0.0100 MDMin: 37 12:38:19 -3371.925635 0.0157 MDMin: 38 12:38:20 -3371.925789 0.0141 MDMin: 39 12:38:20 -3371.925885 0.0060 MDMin: 40 12:38:21 -3371.926032 0.0063 MDMin: 41 12:38:21 -3371.926228 0.0056 MDMin: 42 12:38:21 -3371.926445 0.0113 MDMin: 43 12:38:22 -3371.926606 0.0149 MDMin: 44 12:38:22 -3371.926668 0.0052 MDMin: 45 12:38:23 -3371.926778 0.0050 MDMin: 46 12:38:23 -3371.926931 0.0048 MDMin: 47 12:38:24 -3371.927125 0.0045 MDMin: 48 12:38:24 -3371.927335 0.0075 MDMin: 49 12:38:25 -3371.927500 0.0151 MDMin: 50 12:38:25 -3371.927550 0.0070 MDMin: 51 12:38:26 -3371.927631 0.0045 MDMin: 52 12:38:27 -3371.927708 0.0039 MDMin: 53 12:38:27 -3371.927775 0.0049 MDMin: 54 12:38:28 -3371.927840 0.0051 MDMin: 55 12:38:28 -3371.927899 0.0060 MDMin: 56 12:38:29 -3371.927956 0.0069 MDMin: 57 12:38:29 -3371.928011 0.0076 MDMin: 58 12:38:30 -3371.928060 0.0078 MDMin: 59 12:38:30 -3371.928107 0.0072 MDMin: 60 12:38:31 -3371.928151 0.0066 MDMin: 61 12:38:31 -3371.928197 0.0063 MDMin: 62 12:38:31 -3371.928240 0.0071 MDMin: 63 12:38:32 -3371.928280 0.0059 MDMin: 64 12:38:32 -3371.928320 0.0063 MDMin: 65 12:38:33 -3371.928357 0.0051 MDMin: 66 12:38:34 -3371.928397 0.0060 MDMin: 67 12:38:34 -3371.928433 0.0051 MDMin: 68 12:38:35 -3371.928467 0.0055 MDMin: 69 12:38:35 -3371.928500 0.0042 MDMin: 70 12:38:36 -3371.928532 0.0047 MDMin: 71 12:38:36 -3371.928565 0.0040 MDMin: 72 12:38:37 -3371.928594 0.0047 MDMin: 73 12:38:37 -3371.928623 0.0038 MDMin: 74 12:38:38 -3371.928650 0.0039 MDMin: 75 12:38:38 -3371.928675 0.0033 MDMin: 76 12:38:39 -3371.928703 0.0039 MDMin: 77 12:38:39 -3371.928727 0.0035 MDMin: 78 12:38:40 -3371.928750 0.0035 MDMin: 79 12:38:40 -3371.928772 0.0029 MDMin: 80 12:38:41 -3371.928793 0.0029 MDMin: 81 12:38:41 -3371.928816 0.0029 MDMin: 82 12:38:42 -3371.928836 0.0031 MDMin: 83 12:38:42 -3371.928854 0.0027 MDMin: 84 12:38:43 -3371.928872 0.0024 MDMin: 85 12:38:43 -3371.928889 0.0023 MDMin: 86 12:38:44 -3371.928907 0.0025 MDMin: 87 12:38:45 -3371.928925 0.0025 MDMin: 88 12:38:45 -3371.928939 0.0022 MDMin: 89 12:38:46 -3371.928953 0.0020 MDMin: 90 12:38:46 -3371.928969 0.0020 MDMin: 91 12:38:47 -3371.928982 0.0020 MDMin: 92 12:38:47 -3371.928996 0.0020 MDMin: 93 12:38:48 -3371.929009 0.0018 MDMin: 94 12:38:48 -3371.929020 0.0018 MDMin: 95 12:38:49 -3371.929032 0.0017 MDMin: 96 12:38:49 -3371.929045 0.0017 MDMin: 97 12:38:50 -3371.929055 0.0017 MDMin: 98 12:38:51 -3371.929066 0.0016 MDMin: 99 12:38:52 -3371.929076 0.0016 MDMin: 100 12:38:52 -3371.929085 0.0016 MDMin: 101 12:38:53 -3371.929095 0.0018 MDMin: 102 12:38:53 -3371.929105 0.0014 MDMin: 103 12:38:54 -3371.929112 0.0016 MDMin: 104 12:38:54 -3371.929120 0.0016 MDMin: 105 12:38:54 -3371.929129 0.0014 MDMin: 106 12:38:55 -3371.929136 0.0016 MDMin: 107 12:38:55 -3371.929144 0.0017 MDMin: 108 12:38:56 -3371.929151 0.0012 MDMin: 109 12:38:56 -3371.929157 0.0016 MDMin: 110 12:38:57 -3371.929164 0.0017 MDMin: 111 12:38:58 -3371.929171 0.0013 MDMin: 112 12:38:58 -3371.929177 0.0015 MDMin: 113 12:38:59 -3371.929182 0.0015 MDMin: 114 12:38:59 -3371.929188 0.0011 MDMin: 115 12:39:00 -3371.929193 0.0012 MDMin: 116 12:39:00 -3371.929198 0.0018 MDMin: 117 12:39:01 -3371.929204 0.0017 MDMin: 118 12:39:01 -3371.929209 0.0011 MDMin: 119 12:39:01 -3371.929213 0.0016 MDMin: 120 12:39:02 -3371.929217 0.0017 MDMin: 121 12:39:02 -3371.929222 0.0011 MDMin: 122 12:39:03 -3371.929227 0.0015 MDMin: 123 12:39:03 -3371.929230 0.0015 MDMin: 124 12:39:04 -3371.929234 0.0009 Optimization terminated successfully. Current function value: 3371.924320 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5812607060479422 Migration Energy: 0.8244195729680541 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8223335189384215, 1.5839421416405912] [5, 0.8236649813061376, 1.5821012756052824] [6, 0.8244195729680541, 1.5812607060479422] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.8223335189384215, 0.8236649813061376] Fitting Results: (array([ 0.82506193, -0.17461802]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8236649813061376, 0.8244195729680541] Fitting Results: (array([ 0.8254561 , -0.22388983]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8223335189384215, 0.8236649813061376, 0.8244195729680541] Fitting Results: (array([ 0.82523529, -0.18714774]), array([8.42110949e-09]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.5839421416405912, 1.5821012756052824] Fitting Results: (array([1.58016988, 0.24142505]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.5821012756052824, 1.5812607060479422] Fitting Results: (array([1.58010608, 0.24939976]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.5839421416405912, 1.5821012756052824, 1.5812607060479422] Fitting Results: (array([1.58014182, 0.243453 ]), array([2.20597905e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8254560999761813, 0.00022081223914049986] Vacancy Formation Energy: [1.5801060775351126, 3.5738735018719936e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.8254560999761813 "source-unit" "eV" "source-std-uncert-value" 0.00022081223914049986 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.889999973773959 "source-unit" "angstrom" } "host-b" { "source-value" 3.889999973773959 "source-unit" "angstrom" } "host-c" { "source-value" 3.889999973773959 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.5801060775351126 "source-unit" "eV" "source-std-uncert-value" 3.5738735018719936e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.889999973773959 "source-unit" "angstrom" } "host-b" { "source-value" 3.889999973773959 "source-unit" "angstrom" } "host-c" { "source-value" 3.889999973773959 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.63999999965942 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.889999973773959 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.889999973773959 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.889999973773959 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pd" ] } } ]