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: Cu EAM_Dynamo_ZhouJohnsonWadley_2004_CuTa__MO_547744193826_000 fcc [3.614939033985138] 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 11:49:52 -900.023729 2.1106 MDMin: 1 11:49:53 -900.336512 1.4582 MDMin: 2 11:49:54 -900.689536 0.2959 MDMin: 3 11:49:55 -900.789079 0.1934 MDMin: 4 11:49:56 -900.812382 0.1532 MDMin: 5 11:49:57 -900.826862 0.0737 MDMin: 6 11:49:59 -900.835827 0.0501 MDMin: 7 11:50:00 -900.844586 0.0460 MDMin: 8 11:50:01 -900.850052 0.0667 MDMin: 9 11:50:02 -900.853264 0.0661 MDMin: 10 11:50:04 -900.855215 0.0343 MDMin: 11 11:50:05 -900.857159 0.0260 MDMin: 12 11:50:07 -900.859170 0.0251 MDMin: 13 11:50:08 -900.861266 0.0273 MDMin: 14 11:50:10 -900.862931 0.0424 MDMin: 15 11:50:11 -900.863892 0.0247 MDMin: 16 11:50:13 -900.864643 0.0198 MDMin: 17 11:50:14 -900.865566 0.0200 MDMin: 18 11:50:15 -900.866509 0.0226 MDMin: 19 11:50:17 -900.867162 0.0269 MDMin: 20 11:50:18 -900.867511 0.0157 MDMin: 21 11:50:19 -900.867981 0.0152 MDMin: 22 11:50:21 -900.868580 0.0158 MDMin: 23 11:50:22 -900.869152 0.0230 MDMin: 24 11:50:23 -900.869425 0.0147 MDMin: 25 11:50:25 -900.869644 0.0124 MDMin: 26 11:50:26 -900.869962 0.0119 MDMin: 27 11:50:26 -900.870360 0.0124 MDMin: 28 11:50:27 -900.870741 0.0157 MDMin: 29 11:50:28 -900.870897 0.0111 MDMin: 30 11:50:29 -900.871031 0.0097 MDMin: 31 11:50:31 -900.871227 0.0092 MDMin: 32 11:50:32 -900.871477 0.0094 MDMin: 33 11:50:33 -900.871726 0.0138 MDMin: 34 11:50:34 -900.871829 0.0104 MDMin: 35 11:50:35 -900.871893 0.0073 MDMin: 36 11:50:36 -900.872003 0.0071 MDMin: 37 11:50:38 -900.872154 0.0065 MDMin: 38 11:50:39 -900.872336 0.0063 MDMin: 39 11:50:40 -900.872501 0.0131 MDMin: 40 11:50:41 -900.872565 0.0118 MDMin: 41 11:50:42 -900.872579 0.0071 MDMin: 42 11:50:43 -900.872621 0.0051 MDMin: 43 11:50:44 -900.872667 0.0049 MDMin: 44 11:50:45 -900.872718 0.0050 MDMin: 45 11:50:46 -900.872768 0.0064 MDMin: 46 11:50:47 -900.872797 0.0048 MDMin: 47 11:50:48 -900.872824 0.0039 MDMin: 48 11:50:49 -900.872853 0.0038 MDMin: 49 11:50:50 -900.872889 0.0040 MDMin: 50 11:50:51 -900.872919 0.0051 MDMin: 51 11:50:52 -900.872936 0.0033 MDMin: 52 11:50:53 -900.872952 0.0031 MDMin: 53 11:50:54 -900.872973 0.0029 MDMin: 54 11:50:55 -900.872996 0.0031 MDMin: 55 11:50:56 -900.873014 0.0037 MDMin: 56 11:50:57 -900.873024 0.0026 MDMin: 57 11:50:58 -900.873034 0.0025 MDMin: 58 11:50:58 -900.873050 0.0024 MDMin: 59 11:50:59 -900.873066 0.0026 MDMin: 60 11:51:01 -900.873077 0.0028 MDMin: 61 11:51:01 -900.873081 0.0020 MDMin: 62 11:51:03 -900.873089 0.0020 MDMin: 63 11:51:03 -900.873100 0.0019 MDMin: 64 11:51:05 -900.873113 0.0027 MDMin: 65 11:51:05 -900.873124 0.0044 MDMin: 66 11:51:07 -900.873130 0.0016 MDMin: 67 11:51:07 -900.873134 0.0016 MDMin: 68 11:51:08 -900.873140 0.0015 MDMin: 69 11:51:08 -900.873145 0.0020 MDMin: 70 11:51:10 -900.873152 0.0015 MDMin: 71 11:51:10 -900.873154 0.0014 MDMin: 72 11:51:11 -900.873157 0.0013 MDMin: 73 11:51:13 -900.873162 0.0015 MDMin: 74 11:51:14 -900.873165 0.0019 MDMin: 75 11:51:16 -900.873170 0.0011 MDMin: 76 11:51:17 -900.873172 0.0010 MDMin: 77 11:51:17 -900.873174 0.0012 MDMin: 78 11:51:19 -900.873177 0.0012 MDMin: 79 11:51:20 -900.873180 0.0015 MDMin: 80 11:51:21 -900.873182 0.0013 MDMin: 81 11:51:23 -900.873184 0.0009 Optimization terminated successfully. Current function value: 900.870626 Iterations: 15 Function evaluations: 30 Formation Energy: 1.276824116222656 Migration Energy: 0.5510898746896373 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:51:26 -1763.781435 2.1131 MDMin: 1 11:51:28 -1764.094872 1.4590 MDMin: 2 11:51:30 -1764.447939 0.2949 MDMin: 3 11:51:31 -1764.547110 0.1951 MDMin: 4 11:51:33 -1764.570337 0.1532 MDMin: 5 11:51:34 -1764.584874 0.0730 MDMin: 6 11:51:35 -1764.593879 0.0499 MDMin: 7 11:51:37 -1764.602620 0.0457 MDMin: 8 11:51:38 -1764.608214 0.0692 MDMin: 9 11:51:39 -1764.611186 0.0682 MDMin: 10 11:51:40 -1764.612555 0.0388 MDMin: 11 11:51:41 -1764.614278 0.0255 MDMin: 12 11:51:43 -1764.616058 0.0243 MDMin: 13 11:51:43 -1764.618011 0.0277 MDMin: 14 11:51:44 -1764.619741 0.0406 MDMin: 15 11:51:46 -1764.620613 0.0292 MDMin: 16 11:51:46 -1764.621247 0.0183 MDMin: 17 11:51:47 -1764.622100 0.0180 MDMin: 18 11:51:48 -1764.623097 0.0217 MDMin: 19 11:51:49 -1764.623935 0.0291 MDMin: 20 11:51:50 -1764.624347 0.0170 MDMin: 21 11:51:52 -1764.624794 0.0153 MDMin: 22 11:51:54 -1764.625369 0.0149 MDMin: 23 11:51:55 -1764.626027 0.0194 MDMin: 24 11:51:58 -1764.626494 0.0201 MDMin: 25 11:52:00 -1764.626745 0.0130 MDMin: 26 11:52:00 -1764.627098 0.0124 MDMin: 27 11:52:02 -1764.627563 0.0123 MDMin: 28 11:52:03 -1764.628065 0.0183 MDMin: 29 11:52:04 -1764.628348 0.0168 MDMin: 30 11:52:04 -1764.628497 0.0105 MDMin: 31 11:52:06 -1764.628761 0.0102 MDMin: 32 11:52:07 -1764.629117 0.0095 MDMin: 33 11:52:09 -1764.629563 0.0100 MDMin: 34 11:52:10 -1764.629957 0.0255 MDMin: 35 11:52:13 -1764.630081 0.0095 MDMin: 36 11:52:14 -1764.630173 0.0079 MDMin: 37 11:52:15 -1764.630336 0.0077 MDMin: 38 11:52:17 -1764.630553 0.0072 MDMin: 39 11:52:18 -1764.630812 0.0073 MDMin: 40 11:52:20 -1764.631081 0.0126 MDMin: 41 11:52:21 -1764.631180 0.0104 MDMin: 42 11:52:22 -1764.631203 0.0073 MDMin: 43 11:52:23 -1764.631274 0.0057 MDMin: 44 11:52:24 -1764.631355 0.0060 MDMin: 45 11:52:25 -1764.631459 0.0057 MDMin: 46 11:52:27 -1764.631551 0.0065 MDMin: 47 11:52:28 -1764.631616 0.0056 MDMin: 48 11:52:30 -1764.631664 0.0051 MDMin: 49 11:52:32 -1764.631723 0.0046 MDMin: 50 11:52:34 -1764.631801 0.0049 MDMin: 51 11:52:35 -1764.631869 0.0052 MDMin: 52 11:52:37 -1764.631914 0.0047 MDMin: 53 11:52:38 -1764.631946 0.0040 MDMin: 54 11:52:39 -1764.631987 0.0040 MDMin: 55 11:52:40 -1764.632044 0.0037 MDMin: 56 11:52:41 -1764.632097 0.0041 MDMin: 57 11:52:43 -1764.632131 0.0039 MDMin: 58 11:52:44 -1764.632150 0.0034 MDMin: 59 11:52:45 -1764.632178 0.0032 MDMin: 60 11:52:45 -1764.632219 0.0031 MDMin: 61 11:52:47 -1764.632263 0.0033 MDMin: 62 11:52:48 -1764.632300 0.0049 MDMin: 63 11:52:50 -1764.632310 0.0027 MDMin: 64 11:52:51 -1764.632330 0.0026 MDMin: 65 11:52:53 -1764.632356 0.0025 MDMin: 66 11:52:53 -1764.632386 0.0028 MDMin: 67 11:52:54 -1764.632406 0.0036 MDMin: 68 11:52:55 -1764.632413 0.0022 MDMin: 69 11:52:57 -1764.632426 0.0021 MDMin: 70 11:52:59 -1764.632444 0.0021 MDMin: 71 11:53:00 -1764.632463 0.0024 MDMin: 72 11:53:01 -1764.632478 0.0028 MDMin: 73 11:53:02 -1764.632483 0.0017 MDMin: 74 11:53:03 -1764.632492 0.0017 MDMin: 75 11:53:05 -1764.632506 0.0017 MDMin: 76 11:53:06 -1764.632520 0.0026 MDMin: 77 11:53:07 -1764.632535 0.0041 MDMin: 78 11:53:08 -1764.632542 0.0016 MDMin: 79 11:53:10 -1764.632546 0.0014 MDMin: 80 11:53:11 -1764.632553 0.0014 MDMin: 81 11:53:12 -1764.632562 0.0019 MDMin: 82 11:53:13 -1764.632570 0.0026 MDMin: 83 11:53:14 -1764.632577 0.0015 MDMin: 84 11:53:15 -1764.632580 0.0012 MDMin: 85 11:53:16 -1764.632584 0.0013 MDMin: 86 11:53:17 -1764.632590 0.0015 MDMin: 87 11:53:17 -1764.632597 0.0023 MDMin: 88 11:53:18 -1764.632603 0.0032 MDMin: 89 11:53:19 -1764.632607 0.0011 MDMin: 90 11:53:21 -1764.632610 0.0010 Optimization terminated successfully. Current function value: 1764.630019 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2759127377410096 Migration Energy: 0.5512117520549964 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:53:25 -3052.338126 2.1161 MDMin: 1 11:53:26 -3052.652327 1.4604 MDMin: 2 11:53:28 -3053.005710 0.2945 MDMin: 3 11:53:30 -3053.104643 0.1962 MDMin: 4 11:53:31 -3053.127923 0.1529 MDMin: 5 11:53:31 -3053.142431 0.0733 MDMin: 6 11:53:33 -3053.151466 0.0499 MDMin: 7 11:53:34 -3053.160238 0.0462 MDMin: 8 11:53:35 -3053.165765 0.0685 MDMin: 9 11:53:36 -3053.168796 0.0666 MDMin: 10 11:53:37 -3053.170170 0.0378 MDMin: 11 11:53:37 -3053.171878 0.0255 MDMin: 12 11:53:38 -3053.173634 0.0243 MDMin: 13 11:53:39 -3053.175533 0.0287 MDMin: 14 11:53:40 -3053.177176 0.0416 MDMin: 15 11:53:41 -3053.178003 0.0265 MDMin: 16 11:53:43 -3053.178621 0.0184 MDMin: 17 11:53:44 -3053.179420 0.0181 MDMin: 18 11:53:44 -3053.180369 0.0248 MDMin: 19 11:53:45 -3053.181129 0.0290 MDMin: 20 11:53:46 -3053.181511 0.0164 MDMin: 21 11:53:47 -3053.181951 0.0149 MDMin: 22 11:53:49 -3053.182522 0.0149 MDMin: 23 11:53:50 -3053.183149 0.0198 MDMin: 24 11:53:51 -3053.183566 0.0189 MDMin: 25 11:53:52 -3053.183810 0.0125 MDMin: 26 11:53:54 -3053.184157 0.0119 MDMin: 27 11:53:55 -3053.184621 0.0118 MDMin: 28 11:53:56 -3053.185120 0.0173 MDMin: 29 11:53:57 -3053.185402 0.0161 MDMin: 30 11:53:58 -3053.185552 0.0101 MDMin: 31 11:53:59 -3053.185818 0.0098 MDMin: 32 11:53:59 -3053.186182 0.0092 MDMin: 33 11:54:00 -3053.186642 0.0096 MDMin: 34 11:54:01 -3053.187056 0.0270 MDMin: 35 11:54:01 -3053.187192 0.0095 MDMin: 36 11:54:02 -3053.187296 0.0077 MDMin: 37 11:54:03 -3053.187478 0.0076 MDMin: 38 11:54:04 -3053.187725 0.0071 MDMin: 39 11:54:05 -3053.188023 0.0077 MDMin: 40 11:54:05 -3053.188315 0.0192 MDMin: 41 11:54:06 -3053.188404 0.0076 MDMin: 42 11:54:06 -3053.188470 0.0061 MDMin: 43 11:54:07 -3053.188584 0.0060 MDMin: 44 11:54:08 -3053.188748 0.0057 MDMin: 45 11:54:09 -3053.188952 0.0056 MDMin: 46 11:54:09 -3053.189173 0.0066 MDMin: 47 11:54:10 -3053.189332 0.0152 MDMin: 48 11:54:11 -3053.189366 0.0065 MDMin: 49 11:54:11 -3053.189440 0.0055 MDMin: 50 11:54:12 -3053.189485 0.0046 MDMin: 51 11:54:13 -3053.189553 0.0043 MDMin: 52 11:54:14 -3053.189644 0.0045 MDMin: 53 11:54:15 -3053.189751 0.0046 MDMin: 54 11:54:15 -3053.189824 0.0060 MDMin: 55 11:54:17 -3053.189851 0.0039 MDMin: 56 11:54:17 -3053.189902 0.0037 MDMin: 57 11:54:18 -3053.189971 0.0037 MDMin: 58 11:54:19 -3053.190057 0.0035 MDMin: 59 11:54:19 -3053.190129 0.0054 MDMin: 60 11:54:20 -3053.190157 0.0032 MDMin: 61 11:54:20 -3053.190189 0.0032 MDMin: 62 11:54:21 -3053.190231 0.0030 MDMin: 63 11:54:21 -3053.190285 0.0033 MDMin: 64 11:54:21 -3053.190333 0.0042 MDMin: 65 11:54:22 -3053.190354 0.0030 MDMin: 66 11:54:22 -3053.190374 0.0027 MDMin: 67 11:54:23 -3053.190404 0.0027 MDMin: 68 11:54:23 -3053.190440 0.0025 MDMin: 69 11:54:23 -3053.190477 0.0031 MDMin: 70 11:54:24 -3053.190495 0.0025 MDMin: 71 11:54:24 -3053.190509 0.0024 MDMin: 72 11:54:24 -3053.190530 0.0022 MDMin: 73 11:54:25 -3053.190557 0.0023 MDMin: 74 11:54:25 -3053.190587 0.0027 MDMin: 75 11:54:25 -3053.190605 0.0027 MDMin: 76 11:54:26 -3053.190614 0.0020 MDMin: 77 11:54:26 -3053.190628 0.0020 MDMin: 78 11:54:26 -3053.190650 0.0019 MDMin: 79 11:54:26 -3053.190675 0.0027 MDMin: 80 11:54:27 -3053.190702 0.0049 MDMin: 81 11:54:27 -3053.190717 0.0028 MDMin: 82 11:54:27 -3053.190721 0.0019 MDMin: 83 11:54:27 -3053.190731 0.0017 MDMin: 84 11:54:28 -3053.190741 0.0016 MDMin: 85 11:54:28 -3053.190754 0.0017 MDMin: 86 11:54:28 -3053.190764 0.0017 MDMin: 87 11:54:28 -3053.190773 0.0016 MDMin: 88 11:54:29 -3053.190779 0.0015 MDMin: 89 11:54:29 -3053.190788 0.0015 MDMin: 90 11:54:29 -3053.190798 0.0015 MDMin: 91 11:54:29 -3053.190806 0.0016 MDMin: 92 11:54:30 -3053.190813 0.0013 MDMin: 93 11:54:30 -3053.190818 0.0014 MDMin: 94 11:54:30 -3053.190826 0.0013 MDMin: 95 11:54:30 -3053.190834 0.0015 MDMin: 96 11:54:31 -3053.190840 0.0013 MDMin: 97 11:54:31 -3053.190845 0.0013 MDMin: 98 11:54:31 -3053.190849 0.0012 MDMin: 99 11:54:31 -3053.190856 0.0013 MDMin: 100 11:54:32 -3053.190862 0.0015 MDMin: 101 11:54:32 -3053.190866 0.0013 MDMin: 102 11:54:32 -3053.190870 0.0011 MDMin: 103 11:54:32 -3053.190874 0.0012 MDMin: 104 11:54:32 -3053.190880 0.0013 MDMin: 105 11:54:33 -3053.190885 0.0014 MDMin: 106 11:54:33 -3053.190888 0.0011 MDMin: 107 11:54:33 -3053.190892 0.0011 MDMin: 108 11:54:34 -3053.190895 0.0011 MDMin: 109 11:54:34 -3053.190900 0.0013 MDMin: 110 11:54:34 -3053.190904 0.0014 MDMin: 111 11:54:34 -3053.190906 0.0010 MDMin: 112 11:54:35 -3053.190909 0.0009 Optimization terminated successfully. Current function value: 3053.188295 Iterations: 15 Function evaluations: 30 Formation Energy: 1.275576932891454 Migration Energy: 0.5511885172745679 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5510898746896373, 1.276824116222656] [5, 0.5512117520549964, 1.2759127377410096] [6, 0.5511885172745679, 1.275576932891454] [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: [0.5510898746896373, 0.5512117520549964] Fitting Results: (array([ 0.55133962, -0.01598392]), 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: [0.5512117520549964, 0.5511885172745679] Fitting Results: (array([0.5511566 , 0.00689384]), 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: [0.5510898746896373, 0.5512117520549964, 0.5511885172745679] Fitting Results: (array([ 0.55125913, -0.01016615]), array([1.81551089e-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: [1.276824116222656, 1.2759127377410096] Fitting Results: (array([1.27495654, 0.11952505]), 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: [1.2759127377410096, 1.275576932891454] Fitting Results: (array([1.27511566, 0.09963441]), 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: [1.276824116222656, 1.2759127377410096, 1.275576932891454] Fitting Results: (array([1.27502652, 0.1144669 ]), array([1.37236517e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5511566013673859, 0.00010252692060186419] Vacancy Formation Energy: [1.2751156624937128, 8.914014332139786e-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" 0.5511566013673859 "source-unit" "eV" "source-std-uncert-value" 0.00010252692060186419 } "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" 3.614939033985138 "source-unit" "angstrom" } "host-b" { "source-value" 3.614939033985138 "source-unit" "angstrom" } "host-c" { "source-value" 3.614939033985138 "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" [ "Cu" ] } } { "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" 1.2751156624937128 "source-unit" "eV" "source-std-uncert-value" 8.914014332139786e-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" 3.614939033985138 "source-unit" "angstrom" } "host-b" { "source-value" 3.614939033985138 "source-unit" "angstrom" } "host-c" { "source-value" 3.614939033985138 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.159977105309926 "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" 3.614939033985138 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614939033985138 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614939033985138 "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" [ "Cu" ] } } ]