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: Ni EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_000 fcc [3.519999861717225] 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 16:02:53 -1130.935416 2.9356 MDMin: 1 16:02:53 -1131.475065 1.5728 MDMin: 2 16:02:53 -1131.777164 0.5243 MDMin: 3 16:02:53 -1131.837438 0.2588 MDMin: 4 16:02:53 -1131.877419 0.2797 MDMin: 5 16:02:54 -1131.896407 0.1344 MDMin: 6 16:02:54 -1131.907491 0.1405 MDMin: 7 16:02:54 -1131.914993 0.0927 MDMin: 8 16:02:54 -1131.920299 0.1136 MDMin: 9 16:02:55 -1131.924681 0.0705 MDMin: 10 16:02:56 -1131.928018 0.0652 MDMin: 11 16:02:56 -1131.930632 0.0675 MDMin: 12 16:02:57 -1131.932682 0.0806 MDMin: 13 16:02:59 -1131.934117 0.0789 MDMin: 14 16:02:59 -1131.935265 0.0527 MDMin: 15 16:03:00 -1131.936338 0.0644 MDMin: 16 16:03:01 -1131.937249 0.0720 MDMin: 17 16:03:02 -1131.937975 0.0453 MDMin: 18 16:03:02 -1131.938644 0.0381 MDMin: 19 16:03:04 -1131.939300 0.0415 MDMin: 20 16:03:05 -1131.939876 0.0451 MDMin: 21 16:03:05 -1131.940338 0.0436 MDMin: 22 16:03:06 -1131.940756 0.0410 MDMin: 23 16:03:07 -1131.941158 0.0438 MDMin: 24 16:03:08 -1131.941501 0.0460 MDMin: 25 16:03:09 -1131.941774 0.0413 MDMin: 26 16:03:09 -1131.942029 0.0316 MDMin: 27 16:03:10 -1131.942284 0.0361 MDMin: 28 16:03:10 -1131.942506 0.0309 MDMin: 29 16:03:11 -1131.942685 0.0263 MDMin: 30 16:03:12 -1131.942854 0.0208 MDMin: 31 16:03:13 -1131.943026 0.0223 MDMin: 32 16:03:14 -1131.943175 0.0225 MDMin: 33 16:03:14 -1131.943292 0.0161 MDMin: 34 16:03:15 -1131.943403 0.0146 MDMin: 35 16:03:16 -1131.943518 0.0144 MDMin: 36 16:03:16 -1131.943617 0.0164 MDMin: 37 16:03:17 -1131.943692 0.0108 MDMin: 38 16:03:18 -1131.943764 0.0107 MDMin: 39 16:03:18 -1131.943841 0.0105 MDMin: 40 16:03:18 -1131.943906 0.0127 MDMin: 41 16:03:19 -1131.943954 0.0084 MDMin: 42 16:03:20 -1131.944001 0.0079 MDMin: 43 16:03:21 -1131.944052 0.0081 MDMin: 44 16:03:22 -1131.944096 0.0098 MDMin: 45 16:03:23 -1131.944126 0.0064 MDMin: 46 16:03:23 -1131.944156 0.0057 MDMin: 47 16:03:24 -1131.944191 0.0061 MDMin: 48 16:03:24 -1131.944220 0.0075 MDMin: 49 16:03:26 -1131.944240 0.0048 MDMin: 50 16:03:26 -1131.944259 0.0042 MDMin: 51 16:03:28 -1131.944283 0.0045 MDMin: 52 16:03:29 -1131.944303 0.0058 MDMin: 53 16:03:29 -1131.944316 0.0037 MDMin: 54 16:03:29 -1131.944329 0.0033 MDMin: 55 16:03:30 -1131.944345 0.0033 MDMin: 56 16:03:31 -1131.944360 0.0044 MDMin: 57 16:03:31 -1131.944369 0.0038 MDMin: 58 16:03:32 -1131.944377 0.0037 MDMin: 59 16:03:33 -1131.944388 0.0026 MDMin: 60 16:03:34 -1131.944399 0.0033 MDMin: 61 16:03:35 -1131.944406 0.0026 MDMin: 62 16:03:35 -1131.944411 0.0020 MDMin: 63 16:03:36 -1131.944419 0.0018 MDMin: 64 16:03:37 -1131.944428 0.0025 MDMin: 65 16:03:37 -1131.944434 0.0034 MDMin: 66 16:03:37 -1131.944437 0.0024 MDMin: 67 16:03:38 -1131.944443 0.0034 MDMin: 68 16:03:39 -1131.944452 0.0032 MDMin: 69 16:03:40 -1131.944461 0.0035 MDMin: 70 16:03:41 -1131.944463 0.0015 MDMin: 71 16:03:42 -1131.944466 0.0010 MDMin: 72 16:03:42 -1131.944471 0.0011 MDMin: 73 16:03:42 -1131.944477 0.0029 MDMin: 74 16:03:43 -1131.944482 0.0019 MDMin: 75 16:03:44 -1131.944483 0.0015 MDMin: 76 16:03:44 -1131.944487 0.0028 MDMin: 77 16:03:45 -1131.944491 0.0016 MDMin: 78 16:03:46 -1131.944493 0.0011 MDMin: 79 16:03:46 -1131.944495 0.0010 Optimization terminated successfully. Current function value: 1131.938689 Iterations: 15 Function evaluations: 30 Formation Energy: 1.707622421918586 Migration Energy: 1.1036896754305872 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:03:48 -2216.735754 2.9348 MDMin: 1 16:03:49 -2217.275158 1.5721 MDMin: 2 16:03:50 -2217.576943 0.5248 MDMin: 3 16:03:51 -2217.637046 0.2591 MDMin: 4 16:03:51 -2217.677000 0.2799 MDMin: 5 16:03:52 -2217.696045 0.1336 MDMin: 6 16:03:53 -2217.707026 0.1412 MDMin: 7 16:03:54 -2217.714279 0.0933 MDMin: 8 16:03:55 -2217.719338 0.1102 MDMin: 9 16:03:56 -2217.723439 0.0671 MDMin: 10 16:03:56 -2217.726506 0.0638 MDMin: 11 16:03:57 -2217.728932 0.0667 MDMin: 12 16:03:58 -2217.730811 0.0755 MDMin: 13 16:03:59 -2217.732140 0.0726 MDMin: 14 16:04:00 -2217.733273 0.0506 MDMin: 15 16:04:00 -2217.734353 0.0624 MDMin: 16 16:04:01 -2217.735271 0.0724 MDMin: 17 16:04:02 -2217.736020 0.0442 MDMin: 18 16:04:03 -2217.736731 0.0379 MDMin: 19 16:04:04 -2217.737442 0.0446 MDMin: 20 16:04:05 -2217.738079 0.0527 MDMin: 21 16:04:05 -2217.738608 0.0517 MDMin: 22 16:04:06 -2217.739093 0.0493 MDMin: 23 16:04:07 -2217.739563 0.0521 MDMin: 24 16:04:08 -2217.739978 0.0511 MDMin: 25 16:04:09 -2217.740331 0.0475 MDMin: 26 16:04:09 -2217.740673 0.0373 MDMin: 27 16:04:10 -2217.741019 0.0428 MDMin: 28 16:04:11 -2217.741333 0.0371 MDMin: 29 16:04:11 -2217.741601 0.0337 MDMin: 30 16:04:12 -2217.741859 0.0288 MDMin: 31 16:04:13 -2217.742122 0.0296 MDMin: 32 16:04:13 -2217.742362 0.0310 MDMin: 33 16:04:14 -2217.742562 0.0236 MDMin: 34 16:04:15 -2217.742753 0.0226 MDMin: 35 16:04:16 -2217.742950 0.0213 MDMin: 36 16:04:17 -2217.743131 0.0243 MDMin: 37 16:04:18 -2217.743280 0.0179 MDMin: 38 16:04:18 -2217.743420 0.0168 MDMin: 39 16:04:19 -2217.743566 0.0155 MDMin: 40 16:04:20 -2217.743702 0.0183 MDMin: 41 16:04:21 -2217.743813 0.0133 MDMin: 42 16:04:21 -2217.743915 0.0121 MDMin: 43 16:04:22 -2217.744023 0.0110 MDMin: 44 16:04:23 -2217.744126 0.0136 MDMin: 45 16:04:24 -2217.744208 0.0099 MDMin: 46 16:04:25 -2217.744282 0.0087 MDMin: 47 16:04:26 -2217.744363 0.0077 MDMin: 48 16:04:27 -2217.744441 0.0100 MDMin: 49 16:04:28 -2217.744502 0.0077 MDMin: 50 16:04:29 -2217.744556 0.0066 MDMin: 51 16:04:29 -2217.744615 0.0062 MDMin: 52 16:04:30 -2217.744675 0.0073 MDMin: 53 16:04:31 -2217.744722 0.0066 MDMin: 54 16:04:31 -2217.744760 0.0055 MDMin: 55 16:04:32 -2217.744804 0.0050 MDMin: 56 16:04:33 -2217.744849 0.0054 MDMin: 57 16:04:34 -2217.744885 0.0057 MDMin: 58 16:04:35 -2217.744913 0.0046 MDMin: 59 16:04:35 -2217.744945 0.0043 MDMin: 60 16:04:35 -2217.744981 0.0045 MDMin: 61 16:04:36 -2217.745009 0.0048 MDMin: 62 16:04:37 -2217.745028 0.0039 MDMin: 63 16:04:38 -2217.745052 0.0036 MDMin: 64 16:04:39 -2217.745079 0.0038 MDMin: 65 16:04:39 -2217.745102 0.0041 MDMin: 66 16:04:40 -2217.745116 0.0033 MDMin: 67 16:04:40 -2217.745133 0.0037 MDMin: 68 16:04:41 -2217.745155 0.0032 MDMin: 69 16:04:42 -2217.745173 0.0035 MDMin: 70 16:04:43 -2217.745183 0.0028 MDMin: 71 16:04:44 -2217.745196 0.0026 MDMin: 72 16:04:45 -2217.745212 0.0027 MDMin: 73 16:04:46 -2217.745227 0.0035 MDMin: 74 16:04:46 -2217.745235 0.0024 MDMin: 75 16:04:47 -2217.745244 0.0034 MDMin: 76 16:04:48 -2217.745256 0.0025 MDMin: 77 16:04:48 -2217.745268 0.0025 MDMin: 78 16:04:49 -2217.745275 0.0021 MDMin: 79 16:04:50 -2217.745281 0.0019 MDMin: 80 16:04:50 -2217.745290 0.0019 MDMin: 81 16:04:51 -2217.745300 0.0031 MDMin: 82 16:04:52 -2217.745306 0.0019 MDMin: 83 16:04:53 -2217.745311 0.0016 MDMin: 84 16:04:54 -2217.745318 0.0030 MDMin: 85 16:04:55 -2217.745326 0.0020 MDMin: 86 16:04:56 -2217.745333 0.0020 MDMin: 87 16:04:57 -2217.745335 0.0014 MDMin: 88 16:04:58 -2217.745341 0.0014 MDMin: 89 16:04:59 -2217.745349 0.0012 MDMin: 90 16:04:59 -2217.745357 0.0019 MDMin: 91 16:05:00 -2217.745360 0.0011 MDMin: 92 16:05:01 -2217.745362 0.0011 MDMin: 93 16:05:02 -2217.745367 0.0011 MDMin: 94 16:05:03 -2217.745374 0.0011 MDMin: 95 16:05:04 -2217.745378 0.0014 MDMin: 96 16:05:04 -2217.745380 0.0009 Optimization terminated successfully. Current function value: 2217.739533 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7074707665728965 Migration Energy: 1.1029978761230268 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:05:07 -3836.536214 2.9340 MDMin: 1 16:05:08 -3837.075366 1.5718 MDMin: 2 16:05:09 -3837.376985 0.5248 MDMin: 3 16:05:10 -3837.436986 0.2592 MDMin: 4 16:05:11 -3837.476917 0.2799 MDMin: 5 16:05:12 -3837.495951 0.1333 MDMin: 6 16:05:13 -3837.506930 0.1413 MDMin: 7 16:05:14 -3837.514183 0.0934 MDMin: 8 16:05:14 -3837.519235 0.1101 MDMin: 9 16:05:15 -3837.523317 0.0667 MDMin: 10 16:05:15 -3837.526338 0.0632 MDMin: 11 16:05:16 -3837.528705 0.0663 MDMin: 12 16:05:16 -3837.530515 0.0743 MDMin: 13 16:05:16 -3837.531777 0.0702 MDMin: 14 16:05:17 -3837.532855 0.0488 MDMin: 15 16:05:17 -3837.533875 0.0608 MDMin: 16 16:05:17 -3837.534732 0.0698 MDMin: 17 16:05:17 -3837.535427 0.0423 MDMin: 18 16:05:17 -3837.536093 0.0362 MDMin: 19 16:05:17 -3837.536759 0.0432 MDMin: 20 16:05:17 -3837.537353 0.0513 MDMin: 21 16:05:17 -3837.537848 0.0499 MDMin: 22 16:05:18 -3837.538308 0.0484 MDMin: 23 16:05:19 -3837.538753 0.0517 MDMin: 24 16:05:19 -3837.539146 0.0498 MDMin: 25 16:05:20 -3837.539484 0.0462 MDMin: 26 16:05:21 -3837.539816 0.0364 MDMin: 27 16:05:22 -3837.540157 0.0425 MDMin: 28 16:05:22 -3837.540467 0.0367 MDMin: 29 16:05:23 -3837.540736 0.0333 MDMin: 30 16:05:24 -3837.540999 0.0292 MDMin: 31 16:05:25 -3837.541271 0.0300 MDMin: 32 16:05:26 -3837.541520 0.0319 MDMin: 33 16:05:27 -3837.541734 0.0243 MDMin: 34 16:05:28 -3837.541940 0.0237 MDMin: 35 16:05:29 -3837.542156 0.0226 MDMin: 36 16:05:30 -3837.542357 0.0259 MDMin: 37 16:05:31 -3837.542526 0.0195 MDMin: 38 16:05:33 -3837.542688 0.0184 MDMin: 39 16:05:34 -3837.542859 0.0173 MDMin: 40 16:05:35 -3837.543022 0.0203 MDMin: 41 16:05:36 -3837.543158 0.0155 MDMin: 42 16:05:37 -3837.543285 0.0141 MDMin: 43 16:05:39 -3837.543420 0.0129 MDMin: 44 16:05:40 -3837.543552 0.0157 MDMin: 45 16:05:41 -3837.543662 0.0122 MDMin: 46 16:05:42 -3837.543762 0.0107 MDMin: 47 16:05:43 -3837.543869 0.0095 MDMin: 48 16:05:44 -3837.543976 0.0120 MDMin: 49 16:05:44 -3837.544066 0.0099 MDMin: 50 16:05:45 -3837.544144 0.0082 MDMin: 51 16:05:46 -3837.544229 0.0079 MDMin: 52 16:05:46 -3837.544317 0.0092 MDMin: 53 16:05:47 -3837.544391 0.0090 MDMin: 54 16:05:48 -3837.544453 0.0063 MDMin: 55 16:05:50 -3837.544520 0.0065 MDMin: 56 16:05:51 -3837.544591 0.0070 MDMin: 57 16:05:52 -3837.544653 0.0080 MDMin: 58 16:05:53 -3837.544702 0.0053 MDMin: 59 16:05:54 -3837.544754 0.0054 MDMin: 60 16:05:54 -3837.544813 0.0058 MDMin: 61 16:05:55 -3837.544864 0.0070 MDMin: 62 16:05:55 -3837.544903 0.0046 MDMin: 63 16:05:55 -3837.544944 0.0044 MDMin: 64 16:05:55 -3837.544992 0.0047 MDMin: 65 16:05:55 -3837.545035 0.0060 MDMin: 66 16:05:56 -3837.545067 0.0041 MDMin: 67 16:05:56 -3837.545099 0.0038 MDMin: 68 16:05:57 -3837.545136 0.0038 MDMin: 69 16:05:58 -3837.545173 0.0051 MDMin: 70 16:05:59 -3837.545199 0.0036 MDMin: 71 16:06:00 -3837.545224 0.0034 MDMin: 72 16:06:01 -3837.545254 0.0034 MDMin: 73 16:06:02 -3837.545284 0.0042 MDMin: 74 16:06:04 -3837.545307 0.0034 MDMin: 75 16:06:05 -3837.545326 0.0034 MDMin: 76 16:06:05 -3837.545350 0.0029 MDMin: 77 16:06:06 -3837.545376 0.0035 MDMin: 78 16:06:07 -3837.545396 0.0033 MDMin: 79 16:06:08 -3837.545410 0.0026 MDMin: 80 16:06:08 -3837.545428 0.0026 MDMin: 81 16:06:09 -3837.545450 0.0028 MDMin: 82 16:06:11 -3837.545468 0.0031 MDMin: 83 16:06:12 -3837.545479 0.0024 MDMin: 84 16:06:13 -3837.545494 0.0032 MDMin: 85 16:06:13 -3837.545512 0.0025 MDMin: 86 16:06:14 -3837.545528 0.0032 MDMin: 87 16:06:16 -3837.545537 0.0021 MDMin: 88 16:06:16 -3837.545548 0.0021 MDMin: 89 16:06:18 -3837.545563 0.0021 MDMin: 90 16:06:19 -3837.545577 0.0024 MDMin: 91 16:06:20 -3837.545585 0.0020 MDMin: 92 16:06:21 -3837.545593 0.0019 MDMin: 93 16:06:22 -3837.545604 0.0019 MDMin: 94 16:06:23 -3837.545616 0.0029 MDMin: 95 16:06:24 -3837.545624 0.0018 MDMin: 96 16:06:25 -3837.545630 0.0017 MDMin: 97 16:06:26 -3837.545639 0.0016 MDMin: 98 16:06:26 -3837.545649 0.0029 MDMin: 99 16:06:27 -3837.545657 0.0018 MDMin: 100 16:06:28 -3837.545661 0.0015 MDMin: 101 16:06:28 -3837.545668 0.0014 MDMin: 102 16:06:29 -3837.545678 0.0015 MDMin: 103 16:06:30 -3837.545686 0.0018 MDMin: 104 16:06:30 -3837.545690 0.0013 MDMin: 105 16:06:31 -3837.545695 0.0012 MDMin: 106 16:06:32 -3837.545703 0.0013 MDMin: 107 16:06:32 -3837.545711 0.0015 MDMin: 108 16:06:33 -3837.545714 0.0012 MDMin: 109 16:06:34 -3837.545717 0.0011 MDMin: 110 16:06:34 -3837.545723 0.0012 MDMin: 111 16:06:35 -3837.545730 0.0012 MDMin: 112 16:06:36 -3837.545733 0.0012 MDMin: 113 16:06:37 -3837.545736 0.0010 MDMin: 114 16:06:38 -3837.545740 0.0010 MDMin: 115 16:06:39 -3837.545747 0.0009 Optimization terminated successfully. Current function value: 3837.539867 Iterations: 15 Function evaluations: 30 Formation Energy: 1.707425361175865 Migration Energy: 1.102711130357875 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.1036896754305872, 1.707622421918586] [5, 1.1029978761230268, 1.7074707665728965] [6, 1.102711130357875, 1.707425361175865] [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: [1.1036896754305872, 1.1029978761230268] Fitting Results: (array([1.10227205, 0.09072778]), 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: [1.1029978761230268, 1.102711130357875] Fitting Results: (array([1.10231725, 0.08507841]), 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: [1.1036896754305872, 1.1029978761230268, 1.102711130357875] Fitting Results: (array([1.10229193, 0.08929116]), array([1.10706031e-10]), 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: [1.707622421918586, 1.7074707665728965] Fitting Results: (array([1.70731165, 0.01988923]), 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: [1.7074707665728965, 1.707425361175865] Fitting Results: (array([1.70736299, 0.01347193]), 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: [1.707622421918586, 1.7074707665728965, 1.707425361175865] Fitting Results: (array([1.70733423, 0.01825732]), array([1.42848636e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.102317248812337, 2.5317692797344193e-05] Vacancy Formation Energy: [1.707362991124998, 2.8759182332249722e-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" 1.102317248812337 "source-unit" "eV" "source-std-uncert-value" 2.5317692797344193e-05 } "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" 3.519999861717225 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999861717225 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999861717225 "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" [ "Ni" ] } } { "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" 1.707362991124998 "source-unit" "eV" "source-std-uncert-value" 2.8759182332249722e-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" 3.519999861717225 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999861717225 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999861717225 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.800000015319068 "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" 3.519999861717225 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.519999861717225 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.519999861717225 "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" [ "Ni" ] } } ]