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_FoilesBaskesDaw_1986Universal3_Pd__MO_786012902615_000 fcc [3.8900000274181403] 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 -994.275931 1.5384 MDMin: 1 12:36:54 -994.448659 1.1659 MDMin: 2 12:36:54 -994.699507 0.3781 MDMin: 3 12:36:54 -994.801235 0.1181 MDMin: 4 12:36:54 -994.830017 0.1588 MDMin: 5 12:36:54 -994.838337 0.0603 MDMin: 6 12:36:54 -994.843793 0.0510 MDMin: 7 12:36:54 -994.849029 0.0433 MDMin: 8 12:36:54 -994.853505 0.0667 MDMin: 9 12:36:55 -994.856072 0.0721 MDMin: 10 12:36:56 -994.857004 0.0291 MDMin: 11 12:36:56 -994.858366 0.0260 MDMin: 12 12:36:57 -994.859940 0.0362 MDMin: 13 12:36:57 -994.861381 0.0567 MDMin: 14 12:36:58 -994.862247 0.0465 MDMin: 15 12:36:59 -994.862729 0.0172 MDMin: 16 12:37:00 -994.863414 0.0168 MDMin: 17 12:37:00 -994.864277 0.0184 MDMin: 18 12:37:01 -994.865146 0.0327 MDMin: 19 12:37:02 -994.865663 0.0406 MDMin: 20 12:37:03 -994.865901 0.0134 MDMin: 21 12:37:04 -994.866312 0.0124 MDMin: 22 12:37:04 -994.866872 0.0121 MDMin: 23 12:37:05 -994.867511 0.0110 MDMin: 24 12:37:06 -994.868178 0.0234 MDMin: 25 12:37:07 -994.868489 0.0268 MDMin: 26 12:37:07 -994.868538 0.0168 MDMin: 27 12:37:08 -994.868687 0.0095 MDMin: 28 12:37:09 -994.868877 0.0084 MDMin: 29 12:37:10 -994.869127 0.0085 MDMin: 30 12:37:10 -994.869378 0.0137 MDMin: 31 12:37:11 -994.869578 0.0232 MDMin: 32 12:37:12 -994.869657 0.0070 MDMin: 33 12:37:12 -994.869771 0.0066 MDMin: 34 12:37:13 -994.869910 0.0065 MDMin: 35 12:37:14 -994.870079 0.0094 MDMin: 36 12:37:15 -994.870201 0.0151 MDMin: 37 12:37:15 -994.870244 0.0052 MDMin: 38 12:37:16 -994.870305 0.0050 MDMin: 39 12:37:16 -994.870398 0.0046 MDMin: 40 12:37:17 -994.870498 0.0044 MDMin: 41 12:37:18 -994.870600 0.0089 MDMin: 42 12:37:19 -994.870653 0.0122 MDMin: 43 12:37:19 -994.870661 0.0075 MDMin: 44 12:37:20 -994.870686 0.0036 MDMin: 45 12:37:20 -994.870711 0.0035 MDMin: 46 12:37:21 -994.870748 0.0033 MDMin: 47 12:37:22 -994.870782 0.0046 MDMin: 48 12:37:23 -994.870815 0.0055 MDMin: 49 12:37:24 -994.870829 0.0028 MDMin: 50 12:37:25 -994.870845 0.0027 MDMin: 51 12:37:25 -994.870870 0.0038 MDMin: 52 12:37:26 -994.870893 0.0027 MDMin: 53 12:37:28 -994.870915 0.0044 MDMin: 54 12:37:28 -994.870925 0.0022 MDMin: 55 12:37:29 -994.870935 0.0020 MDMin: 56 12:37:30 -994.870950 0.0021 MDMin: 57 12:37:31 -994.870964 0.0025 MDMin: 58 12:37:31 -994.870979 0.0034 MDMin: 59 12:37:32 -994.870986 0.0024 MDMin: 60 12:37:33 -994.870992 0.0019 MDMin: 61 12:37:34 -994.871001 0.0034 MDMin: 62 12:37:35 -994.871010 0.0022 MDMin: 63 12:37:36 -994.871021 0.0018 MDMin: 64 12:37:37 -994.871026 0.0017 MDMin: 65 12:37:37 -994.871030 0.0014 MDMin: 66 12:37:38 -994.871035 0.0017 MDMin: 67 12:37:38 -994.871041 0.0019 MDMin: 68 12:37:39 -994.871048 0.0025 MDMin: 69 12:37:39 -994.871054 0.0023 MDMin: 70 12:37:40 -994.871057 0.0012 MDMin: 71 12:37:41 -994.871061 0.0015 MDMin: 72 12:37:41 -994.871064 0.0018 MDMin: 73 12:37:41 -994.871070 0.0021 MDMin: 74 12:37:41 -994.871073 0.0020 MDMin: 75 12:37:42 -994.871076 0.0009 Optimization terminated successfully. Current function value: 994.866668 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4441216540210462 Migration Energy: 0.739209974272967 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:37:43 -1948.313757 1.5461 MDMin: 1 12:37:44 -1948.488075 1.1703 MDMin: 2 12:37:44 -1948.740473 0.3776 MDMin: 3 12:37:45 -1948.842553 0.1181 MDMin: 4 12:37:45 -1948.871447 0.1594 MDMin: 5 12:37:46 -1948.879642 0.0611 MDMin: 6 12:37:47 -1948.884869 0.0515 MDMin: 7 12:37:47 -1948.889744 0.0432 MDMin: 8 12:37:48 -1948.893717 0.0672 MDMin: 9 12:37:49 -1948.895789 0.0660 MDMin: 10 12:37:50 -1948.896583 0.0263 MDMin: 11 12:37:50 -1948.897736 0.0231 MDMin: 12 12:37:51 -1948.899136 0.0328 MDMin: 13 12:37:51 -1948.900482 0.0531 MDMin: 14 12:37:52 -1948.901262 0.0475 MDMin: 15 12:37:53 -1948.901657 0.0153 MDMin: 16 12:37:53 -1948.902273 0.0142 MDMin: 17 12:37:54 -1948.903072 0.0161 MDMin: 18 12:37:54 -1948.903918 0.0294 MDMin: 19 12:37:55 -1948.904531 0.0493 MDMin: 20 12:37:55 -1948.904759 0.0120 MDMin: 21 12:37:56 -1948.905163 0.0109 MDMin: 22 12:37:57 -1948.905723 0.0109 MDMin: 23 12:37:57 -1948.906393 0.0095 MDMin: 24 12:37:58 -1948.907083 0.0192 MDMin: 25 12:37:59 -1948.907499 0.0311 MDMin: 26 12:37:59 -1948.907577 0.0150 MDMin: 27 12:38:00 -1948.907789 0.0111 MDMin: 28 12:38:01 -1948.908023 0.0097 MDMin: 29 12:38:01 -1948.908292 0.0147 MDMin: 30 12:38:01 -1948.908562 0.0192 MDMin: 31 12:38:02 -1948.908765 0.0213 MDMin: 32 12:38:02 -1948.908904 0.0087 MDMin: 33 12:38:03 -1948.909064 0.0086 MDMin: 34 12:38:03 -1948.909270 0.0097 MDMin: 35 12:38:04 -1948.909478 0.0161 MDMin: 36 12:38:05 -1948.909635 0.0165 MDMin: 37 12:38:05 -1948.909732 0.0070 MDMin: 38 12:38:05 -1948.909846 0.0063 MDMin: 39 12:38:06 -1948.909992 0.0067 MDMin: 40 12:38:06 -1948.910157 0.0110 MDMin: 41 12:38:07 -1948.910281 0.0140 MDMin: 42 12:38:08 -1948.910348 0.0056 MDMin: 43 12:38:08 -1948.910429 0.0049 MDMin: 44 12:38:09 -1948.910528 0.0052 MDMin: 45 12:38:10 -1948.910651 0.0069 MDMin: 46 12:38:10 -1948.910748 0.0114 MDMin: 47 12:38:11 -1948.910799 0.0047 MDMin: 48 12:38:12 -1948.910851 0.0044 MDMin: 49 12:38:12 -1948.910917 0.0041 MDMin: 50 12:38:12 -1948.910997 0.0048 MDMin: 51 12:38:13 -1948.911073 0.0084 MDMin: 52 12:38:14 -1948.911114 0.0054 MDMin: 53 12:38:14 -1948.911146 0.0036 MDMin: 54 12:38:15 -1948.911186 0.0036 MDMin: 55 12:38:15 -1948.911243 0.0034 MDMin: 56 12:38:16 -1948.911300 0.0049 MDMin: 57 12:38:17 -1948.911347 0.0070 MDMin: 58 12:38:17 -1948.911366 0.0031 MDMin: 59 12:38:18 -1948.911393 0.0029 MDMin: 60 12:38:18 -1948.911432 0.0029 MDMin: 61 12:38:19 -1948.911476 0.0032 MDMin: 62 12:38:20 -1948.911523 0.0053 MDMin: 63 12:38:20 -1948.911548 0.0063 MDMin: 64 12:38:21 -1948.911556 0.0033 MDMin: 65 12:38:21 -1948.911573 0.0032 MDMin: 66 12:38:22 -1948.911594 0.0023 MDMin: 67 12:38:22 -1948.911619 0.0038 MDMin: 68 12:38:23 -1948.911638 0.0053 MDMin: 69 12:38:23 -1948.911649 0.0022 MDMin: 70 12:38:24 -1948.911661 0.0020 MDMin: 71 12:38:24 -1948.911676 0.0020 MDMin: 72 12:38:24 -1948.911695 0.0029 MDMin: 73 12:38:25 -1948.911710 0.0042 MDMin: 74 12:38:25 -1948.911720 0.0022 MDMin: 75 12:38:26 -1948.911728 0.0018 MDMin: 76 12:38:27 -1948.911739 0.0018 MDMin: 77 12:38:27 -1948.911752 0.0031 MDMin: 78 12:38:28 -1948.911764 0.0025 MDMin: 79 12:38:28 -1948.911774 0.0023 MDMin: 80 12:38:28 -1948.911780 0.0016 MDMin: 81 12:38:29 -1948.911787 0.0015 MDMin: 82 12:38:29 -1948.911795 0.0019 MDMin: 83 12:38:30 -1948.911803 0.0028 MDMin: 84 12:38:30 -1948.911811 0.0024 MDMin: 85 12:38:31 -1948.911815 0.0015 MDMin: 86 12:38:31 -1948.911820 0.0014 MDMin: 87 12:38:31 -1948.911826 0.0018 MDMin: 88 12:38:32 -1948.911832 0.0020 MDMin: 89 12:38:32 -1948.911838 0.0022 MDMin: 90 12:38:32 -1948.911842 0.0014 MDMin: 91 12:38:33 -1948.911846 0.0013 MDMin: 92 12:38:33 -1948.911850 0.0017 MDMin: 93 12:38:34 -1948.911854 0.0018 MDMin: 94 12:38:35 -1948.911859 0.0012 MDMin: 95 12:38:35 -1948.911863 0.0013 MDMin: 96 12:38:36 -1948.911866 0.0013 MDMin: 97 12:38:36 -1948.911869 0.0015 MDMin: 98 12:38:37 -1948.911872 0.0016 MDMin: 99 12:38:37 -1948.911876 0.0011 MDMin: 100 12:38:38 -1948.911879 0.0013 MDMin: 101 12:38:39 -1948.911881 0.0013 MDMin: 102 12:38:39 -1948.911884 0.0009 Optimization terminated successfully. Current function value: 1948.907445 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4419281463958669 Migration Energy: 0.7406270378996851 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:38:41 -3371.553743 1.5471 MDMin: 1 12:38:42 -3371.728339 1.1707 MDMin: 2 12:38:43 -3371.981004 0.3772 MDMin: 3 12:38:43 -3372.083205 0.1180 MDMin: 4 12:38:44 -3372.112153 0.1596 MDMin: 5 12:38:45 -3372.120329 0.0612 MDMin: 6 12:38:46 -3372.125554 0.0516 MDMin: 7 12:38:46 -3372.130416 0.0435 MDMin: 8 12:38:47 -3372.134337 0.0677 MDMin: 9 12:38:48 -3372.136318 0.0651 MDMin: 10 12:38:49 -3372.137062 0.0258 MDMin: 11 12:38:50 -3372.138164 0.0231 MDMin: 12 12:38:50 -3372.139494 0.0317 MDMin: 13 12:38:50 -3372.140755 0.0515 MDMin: 14 12:38:51 -3372.141457 0.0471 MDMin: 15 12:38:51 -3372.141801 0.0147 MDMin: 16 12:38:52 -3372.142357 0.0133 MDMin: 17 12:38:53 -3372.143076 0.0152 MDMin: 18 12:38:53 -3372.143844 0.0275 MDMin: 19 12:38:54 -3372.144419 0.0506 MDMin: 20 12:38:54 -3372.144615 0.0110 MDMin: 21 12:38:55 -3372.144972 0.0099 MDMin: 22 12:38:56 -3372.145460 0.0099 MDMin: 23 12:38:56 -3372.146040 0.0094 MDMin: 24 12:38:56 -3372.146624 0.0272 MDMin: 25 12:38:57 -3372.146936 0.0359 MDMin: 26 12:38:57 -3372.147013 0.0139 MDMin: 27 12:38:58 -3372.147210 0.0114 MDMin: 28 12:38:59 -3372.147449 0.0104 MDMin: 29 12:38:59 -3372.147715 0.0173 MDMin: 30 12:39:00 -3372.147960 0.0207 MDMin: 31 12:39:00 -3372.148122 0.0151 MDMin: 32 12:39:00 -3372.148266 0.0084 MDMin: 33 12:39:01 -3372.148441 0.0082 MDMin: 34 12:39:01 -3372.148656 0.0114 MDMin: 35 12:39:02 -3372.148857 0.0156 MDMin: 36 12:39:02 -3372.148997 0.0139 MDMin: 37 12:39:03 -3372.149102 0.0061 MDMin: 38 12:39:03 -3372.149229 0.0058 MDMin: 39 12:39:04 -3372.149394 0.0067 MDMin: 40 12:39:04 -3372.149560 0.0121 MDMin: 41 12:39:05 -3372.149691 0.0126 MDMin: 42 12:39:05 -3372.149767 0.0052 MDMin: 43 12:39:05 -3372.149858 0.0044 MDMin: 44 12:39:06 -3372.149983 0.0049 MDMin: 45 12:39:06 -3372.150118 0.0071 MDMin: 46 12:39:06 -3372.150238 0.0119 MDMin: 47 12:39:07 -3372.150298 0.0045 MDMin: 48 12:39:07 -3372.150363 0.0042 MDMin: 49 12:39:07 -3372.150451 0.0038 MDMin: 50 12:39:08 -3372.150553 0.0051 MDMin: 51 12:39:08 -3372.150655 0.0077 MDMin: 52 12:39:09 -3372.150713 0.0058 MDMin: 53 12:39:09 -3372.150757 0.0034 MDMin: 54 12:39:10 -3372.150816 0.0036 MDMin: 55 12:39:10 -3372.150892 0.0032 MDMin: 56 12:39:10 -3372.150978 0.0039 MDMin: 57 12:39:11 -3372.151046 0.0052 MDMin: 58 12:39:11 -3372.151078 0.0032 MDMin: 59 12:39:12 -3372.151118 0.0029 MDMin: 60 12:39:12 -3372.151173 0.0030 MDMin: 61 12:39:13 -3372.151238 0.0037 MDMin: 62 12:39:13 -3372.151297 0.0065 MDMin: 63 12:39:13 -3372.151327 0.0045 MDMin: 64 12:39:14 -3372.151351 0.0026 MDMin: 65 12:39:14 -3372.151385 0.0026 MDMin: 66 12:39:15 -3372.151430 0.0028 MDMin: 67 12:39:15 -3372.151476 0.0063 MDMin: 68 12:39:15 -3372.151511 0.0067 MDMin: 69 12:39:16 -3372.151526 0.0024 MDMin: 70 12:39:16 -3372.151550 0.0023 MDMin: 71 12:39:16 -3372.151584 0.0023 MDMin: 72 12:39:16 -3372.151624 0.0029 MDMin: 73 12:39:17 -3372.151665 0.0061 MDMin: 74 12:39:17 -3372.151687 0.0043 MDMin: 75 12:39:17 -3372.151697 0.0020 MDMin: 76 12:39:18 -3372.151715 0.0020 MDMin: 77 12:39:18 -3372.151741 0.0032 MDMin: 78 12:39:19 -3372.151770 0.0029 MDMin: 79 12:39:19 -3372.151805 0.0048 MDMin: 80 12:39:20 -3372.151830 0.0060 MDMin: 81 12:39:20 -3372.151843 0.0029 MDMin: 82 12:39:20 -3372.151858 0.0019 MDMin: 83 12:39:21 -3372.151874 0.0023 MDMin: 84 12:39:21 -3372.151895 0.0030 MDMin: 85 12:39:21 -3372.151909 0.0043 MDMin: 86 12:39:22 -3372.151918 0.0029 MDMin: 87 12:39:22 -3372.151927 0.0017 MDMin: 88 12:39:22 -3372.151939 0.0018 MDMin: 89 12:39:23 -3372.151953 0.0023 MDMin: 90 12:39:23 -3372.151968 0.0029 MDMin: 91 12:39:23 -3372.151976 0.0023 MDMin: 92 12:39:23 -3372.151982 0.0014 MDMin: 93 12:39:24 -3372.151990 0.0028 MDMin: 94 12:39:24 -3372.151999 0.0021 MDMin: 95 12:39:24 -3372.152010 0.0037 MDMin: 96 12:39:25 -3372.152016 0.0034 MDMin: 97 12:39:25 -3372.152021 0.0013 MDMin: 98 12:39:25 -3372.152027 0.0015 MDMin: 99 12:39:25 -3372.152034 0.0017 MDMin: 100 12:39:26 -3372.152044 0.0022 MDMin: 101 12:39:26 -3372.152051 0.0032 MDMin: 102 12:39:27 -3372.152056 0.0013 MDMin: 103 12:39:27 -3372.152060 0.0011 MDMin: 104 12:39:27 -3372.152066 0.0015 MDMin: 105 12:39:27 -3372.152073 0.0019 MDMin: 106 12:39:27 -3372.152080 0.0021 MDMin: 107 12:39:27 -3372.152083 0.0014 MDMin: 108 12:39:28 -3372.152087 0.0012 MDMin: 109 12:39:28 -3372.152091 0.0016 MDMin: 110 12:39:28 -3372.152096 0.0018 MDMin: 111 12:39:28 -3372.152102 0.0017 MDMin: 112 12:39:28 -3372.152105 0.0017 MDMin: 113 12:39:28 -3372.152108 0.0011 MDMin: 114 12:39:28 -3372.152111 0.0015 MDMin: 115 12:39:29 -3372.152115 0.0016 MDMin: 116 12:39:29 -3372.152119 0.0013 MDMin: 117 12:39:29 -3372.152123 0.0017 MDMin: 118 12:39:29 -3372.152125 0.0012 MDMin: 119 12:39:29 -3372.152128 0.0014 MDMin: 120 12:39:29 -3372.152130 0.0015 MDMin: 121 12:39:29 -3372.152134 0.0009 Optimization terminated successfully. Current function value: 3372.147677 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4409557892240628 Migration Energy: 0.7413677753761476 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.739209974272967, 1.4441216540210462] [5, 0.7406270378996851, 1.4419281463958669] [6, 0.7413677753761476, 1.4409557892240628] [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: [0.739209974272967, 0.7406270378996851] Fitting Results: (array([ 0.74211379, -0.18584441]), 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: [0.7406270378996851, 0.7413677753761476] Fitting Results: (array([ 0.74238527, -0.21977925]), 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: [0.739209974272967, 0.7406270378996851, 0.7413677753761476] Fitting Results: (array([ 0.74223319, -0.19447397]), array([3.99451243e-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: [1.4441216540210462, 1.4419281463958669] Fitting Results: (array([1.43962676, 0.28767313]), 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: [1.4419281463958669, 1.4409557892240628] Fitting Results: (array([1.43962013, 0.28850158]), 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: [1.4441216540210462, 1.4419281463958669, 1.4409557892240628] Fitting Results: (array([1.43962385, 0.2878838 ]), array([2.38068471e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7423852719097501, 0.00015207939397055004] Vacancy Formation Energy: [1.4396201337682877, 3.712696310831376e-06] 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" 0.7423852719097501 "source-unit" "eV" "source-std-uncert-value" 0.00015207939397055004 } "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" 3.8900000274181403 "source-unit" "angstrom" } "host-b" { "source-value" 3.8900000274181403 "source-unit" "angstrom" } "host-c" { "source-value" 3.8900000274181403 "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" 1.4396201337682877 "source-unit" "eV" "source-std-uncert-value" 3.712696310831376e-06 } "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" 3.8900000274181403 "source-unit" "angstrom" } "host-b" { "source-value" 3.8900000274181403 "source-unit" "angstrom" } "host-c" { "source-value" 3.8900000274181403 "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" -15.64000000060153 "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" 3.8900000274181403 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.8900000274181403 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8900000274181403 "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" ] } } ]