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_Mendelev_Sordelet_CuZr__MO_120596890176_004 fcc [3.6390851438] 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 03:11:36 -834.807271 0.8208 MDMin: 1 03:11:36 -834.868560 0.7053 MDMin: 2 03:11:36 -834.993701 0.4098 MDMin: 3 03:11:36 -835.085830 0.1453 MDMin: 4 03:11:37 -835.126725 0.0694 MDMin: 5 03:11:37 -835.138713 0.0799 MDMin: 6 03:11:37 -835.142408 0.0432 MDMin: 7 03:11:37 -835.145713 0.0371 MDMin: 8 03:11:37 -835.148491 0.0525 MDMin: 9 03:11:37 -835.150578 0.0694 MDMin: 10 03:11:37 -835.151509 0.0357 MDMin: 11 03:11:37 -835.152406 0.0235 MDMin: 12 03:11:38 -835.153511 0.0289 MDMin: 13 03:11:38 -835.154726 0.0434 MDMin: 14 03:11:38 -835.155550 0.0483 MDMin: 15 03:11:38 -835.156030 0.0183 MDMin: 16 03:11:38 -835.156662 0.0169 MDMin: 17 03:11:38 -835.157435 0.0203 MDMin: 18 03:11:38 -835.158197 0.0279 MDMin: 19 03:11:39 -835.158620 0.0222 MDMin: 20 03:11:39 -835.158878 0.0138 MDMin: 21 03:11:39 -835.159265 0.0131 MDMin: 22 03:11:39 -835.159789 0.0124 MDMin: 23 03:11:39 -835.160265 0.0180 MDMin: 24 03:11:39 -835.160476 0.0121 MDMin: 25 03:11:39 -835.160621 0.0107 MDMin: 26 03:11:39 -835.160865 0.0100 MDMin: 27 03:11:40 -835.161179 0.0096 MDMin: 28 03:11:40 -835.161548 0.0107 MDMin: 29 03:11:40 -835.161752 0.0157 MDMin: 30 03:11:40 -835.161793 0.0089 MDMin: 31 03:11:40 -835.161919 0.0080 MDMin: 32 03:11:40 -835.162020 0.0076 MDMin: 33 03:11:40 -835.162127 0.0072 MDMin: 34 03:11:41 -835.162249 0.0071 MDMin: 35 03:11:41 -835.162342 0.0067 MDMin: 36 03:11:41 -835.162414 0.0063 MDMin: 37 03:11:41 -835.162481 0.0059 MDMin: 38 03:11:41 -835.162556 0.0057 MDMin: 39 03:11:41 -835.162636 0.0055 MDMin: 40 03:11:41 -835.162687 0.0053 MDMin: 41 03:11:42 -835.162730 0.0049 MDMin: 42 03:11:42 -835.162776 0.0046 MDMin: 43 03:11:42 -835.162829 0.0045 MDMin: 44 03:11:42 -835.162879 0.0044 MDMin: 45 03:11:42 -835.162907 0.0040 MDMin: 46 03:11:42 -835.162934 0.0038 MDMin: 47 03:11:43 -835.162964 0.0036 MDMin: 48 03:11:43 -835.163003 0.0035 MDMin: 49 03:11:43 -835.163030 0.0034 MDMin: 50 03:11:43 -835.163047 0.0030 MDMin: 51 03:11:43 -835.163065 0.0029 MDMin: 52 03:11:43 -835.163088 0.0028 MDMin: 53 03:11:43 -835.163113 0.0027 MDMin: 54 03:11:44 -835.163128 0.0026 MDMin: 55 03:11:44 -835.163138 0.0023 MDMin: 56 03:11:44 -835.163149 0.0022 MDMin: 57 03:11:44 -835.163167 0.0023 MDMin: 58 03:11:44 -835.163185 0.0024 MDMin: 59 03:11:44 -835.163197 0.0024 MDMin: 60 03:11:44 -835.163200 0.0020 MDMin: 61 03:11:44 -835.163208 0.0019 MDMin: 62 03:11:45 -835.163219 0.0021 MDMin: 63 03:11:45 -835.163232 0.0023 MDMin: 64 03:11:45 -835.163242 0.0024 MDMin: 65 03:11:45 -835.163246 0.0018 MDMin: 66 03:11:45 -835.163251 0.0018 MDMin: 67 03:11:45 -835.163257 0.0019 MDMin: 68 03:11:45 -835.163264 0.0021 MDMin: 69 03:11:46 -835.163269 0.0018 MDMin: 70 03:11:46 -835.163271 0.0013 MDMin: 71 03:11:46 -835.163273 0.0018 MDMin: 72 03:11:46 -835.163277 0.0018 MDMin: 73 03:11:46 -835.163282 0.0019 MDMin: 74 03:11:46 -835.163285 0.0017 MDMin: 75 03:11:46 -835.163287 0.0013 MDMin: 76 03:11:46 -835.163288 0.0017 MDMin: 77 03:11:47 -835.163291 0.0016 MDMin: 78 03:11:47 -835.163294 0.0018 MDMin: 79 03:11:47 -835.163296 0.0016 MDMin: 80 03:11:47 -835.163298 0.0011 MDMin: 81 03:11:47 -835.163299 0.0016 MDMin: 82 03:11:47 -835.163301 0.0013 MDMin: 83 03:11:47 -835.163302 0.0015 MDMin: 84 03:11:48 -835.163303 0.0014 MDMin: 85 03:11:48 -835.163304 0.0015 MDMin: 86 03:11:48 -835.163305 0.0014 MDMin: 87 03:11:48 -835.163307 0.0014 MDMin: 88 03:11:48 -835.163308 0.0014 MDMin: 89 03:11:48 -835.163309 0.0009 Optimization terminated successfully. Current function value: 835.158692 Iterations: 15 Function evaluations: 30 Formation Energy: 1.04920183481 Migration Energy: 0.986745116571 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 03:11:52 -1635.887630 0.8213 MDMin: 1 03:11:52 -1635.948998 0.7057 MDMin: 2 03:11:52 -1636.074277 0.4100 MDMin: 3 03:11:52 -1636.166469 0.1452 MDMin: 4 03:11:53 -1636.207371 0.0701 MDMin: 5 03:11:53 -1636.219284 0.0788 MDMin: 6 03:11:53 -1636.222813 0.0428 MDMin: 7 03:11:53 -1636.225941 0.0371 MDMin: 8 03:11:54 -1636.228431 0.0485 MDMin: 9 03:11:54 -1636.230299 0.0640 MDMin: 10 03:11:54 -1636.231154 0.0387 MDMin: 11 03:11:54 -1636.231912 0.0231 MDMin: 12 03:11:55 -1636.232866 0.0223 MDMin: 13 03:11:55 -1636.233971 0.0338 MDMin: 14 03:11:55 -1636.234799 0.0459 MDMin: 15 03:11:55 -1636.235241 0.0200 MDMin: 16 03:11:56 -1636.235764 0.0154 MDMin: 17 03:11:56 -1636.236408 0.0172 MDMin: 18 03:11:56 -1636.237060 0.0248 MDMin: 19 03:11:56 -1636.237481 0.0195 MDMin: 20 03:11:57 -1636.237761 0.0126 MDMin: 21 03:11:57 -1636.238150 0.0126 MDMin: 22 03:11:57 -1636.238658 0.0129 MDMin: 23 03:11:57 -1636.239117 0.0184 MDMin: 24 03:11:58 -1636.239364 0.0121 MDMin: 25 03:11:58 -1636.239577 0.0105 MDMin: 26 03:11:58 -1636.239871 0.0094 MDMin: 27 03:11:58 -1636.240239 0.0104 MDMin: 28 03:11:59 -1636.240575 0.0188 MDMin: 29 03:11:59 -1636.240728 0.0094 MDMin: 30 03:11:59 -1636.240894 0.0081 MDMin: 31 03:11:59 -1636.241113 0.0083 MDMin: 32 03:12:00 -1636.241385 0.0092 MDMin: 33 03:12:00 -1636.241590 0.0114 MDMin: 34 03:12:00 -1636.241693 0.0069 MDMin: 35 03:12:00 -1636.241831 0.0069 MDMin: 36 03:12:00 -1636.242009 0.0063 MDMin: 37 03:12:01 -1636.242215 0.0076 MDMin: 38 03:12:01 -1636.242341 0.0100 MDMin: 39 03:12:01 -1636.242402 0.0059 MDMin: 40 03:12:01 -1636.242509 0.0055 MDMin: 41 03:12:02 -1636.242656 0.0054 MDMin: 42 03:12:02 -1636.242841 0.0049 MDMin: 43 03:12:02 -1636.243011 0.0098 MDMin: 44 03:12:02 -1636.243066 0.0046 MDMin: 45 03:12:03 -1636.243099 0.0045 MDMin: 46 03:12:03 -1636.243163 0.0043 MDMin: 47 03:12:03 -1636.243250 0.0041 MDMin: 48 03:12:03 -1636.243362 0.0040 MDMin: 49 03:12:04 -1636.243470 0.0066 MDMin: 50 03:12:04 -1636.243514 0.0053 MDMin: 51 03:12:04 -1636.243525 0.0038 MDMin: 52 03:12:04 -1636.243557 0.0033 MDMin: 53 03:12:04 -1636.243597 0.0034 MDMin: 54 03:12:05 -1636.243642 0.0031 MDMin: 55 03:12:05 -1636.243679 0.0035 MDMin: 56 03:12:05 -1636.243703 0.0028 MDMin: 57 03:12:05 -1636.243728 0.0030 MDMin: 58 03:12:06 -1636.243760 0.0026 MDMin: 59 03:12:06 -1636.243794 0.0030 MDMin: 60 03:12:06 -1636.243819 0.0030 MDMin: 61 03:12:06 -1636.243835 0.0026 MDMin: 62 03:12:07 -1636.243854 0.0023 MDMin: 63 03:12:07 -1636.243880 0.0024 MDMin: 64 03:12:07 -1636.243905 0.0027 MDMin: 65 03:12:07 -1636.243923 0.0024 MDMin: 66 03:12:08 -1636.243933 0.0020 MDMin: 67 03:12:08 -1636.243948 0.0021 MDMin: 68 03:12:08 -1636.243968 0.0020 MDMin: 69 03:12:08 -1636.243988 0.0022 MDMin: 70 03:12:09 -1636.244002 0.0022 MDMin: 71 03:12:09 -1636.244007 0.0018 MDMin: 72 03:12:09 -1636.244018 0.0017 MDMin: 73 03:12:09 -1636.244033 0.0020 MDMin: 74 03:12:09 -1636.244050 0.0022 MDMin: 75 03:12:10 -1636.244064 0.0028 MDMin: 76 03:12:10 -1636.244067 0.0019 MDMin: 77 03:12:10 -1636.244075 0.0016 MDMin: 78 03:12:10 -1636.244085 0.0019 MDMin: 79 03:12:11 -1636.244095 0.0019 MDMin: 80 03:12:11 -1636.244102 0.0017 MDMin: 81 03:12:11 -1636.244105 0.0017 MDMin: 82 03:12:12 -1636.244110 0.0016 MDMin: 83 03:12:12 -1636.244118 0.0018 MDMin: 84 03:12:12 -1636.244125 0.0020 MDMin: 85 03:12:12 -1636.244135 0.0021 MDMin: 86 03:12:13 -1636.244138 0.0019 MDMin: 87 03:12:13 -1636.244140 0.0010 Optimization terminated successfully. Current function value: 1636.239522 Iterations: 15 Function evaluations: 30 Formation Energy: 1.04865657834 Migration Energy: 0.986821200143 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 03:12:17 -2830.941967 0.8210 MDMin: 1 03:12:17 -2831.003340 0.7054 MDMin: 2 03:12:18 -2831.128645 0.4099 MDMin: 3 03:12:18 -2831.220875 0.1452 MDMin: 4 03:12:18 -2831.261784 0.0700 MDMin: 5 03:12:19 -2831.273702 0.0792 MDMin: 6 03:12:19 -2831.277230 0.0421 MDMin: 7 03:12:20 -2831.280358 0.0372 MDMin: 8 03:12:20 -2831.282831 0.0447 MDMin: 9 03:12:20 -2831.284678 0.0558 MDMin: 10 03:12:21 -2831.285512 0.0348 MDMin: 11 03:12:21 -2831.286234 0.0246 MDMin: 12 03:12:22 -2831.287136 0.0219 MDMin: 13 03:12:22 -2831.288180 0.0294 MDMin: 14 03:12:22 -2831.288958 0.0401 MDMin: 15 03:12:23 -2831.289368 0.0190 MDMin: 16 03:12:23 -2831.289835 0.0149 MDMin: 17 03:12:24 -2831.290400 0.0167 MDMin: 18 03:12:24 -2831.290962 0.0234 MDMin: 19 03:12:24 -2831.291339 0.0174 MDMin: 20 03:12:25 -2831.291608 0.0120 MDMin: 21 03:12:25 -2831.291960 0.0121 MDMin: 22 03:12:25 -2831.292410 0.0125 MDMin: 23 03:12:26 -2831.292801 0.0172 MDMin: 24 03:12:26 -2831.293027 0.0106 MDMin: 25 03:12:27 -2831.293239 0.0100 MDMin: 26 03:12:27 -2831.293515 0.0088 MDMin: 27 03:12:28 -2831.293845 0.0101 MDMin: 28 03:12:28 -2831.294124 0.0154 MDMin: 29 03:12:29 -2831.294265 0.0085 MDMin: 30 03:12:29 -2831.294442 0.0074 MDMin: 31 03:12:30 -2831.294667 0.0078 MDMin: 32 03:12:30 -2831.294930 0.0100 MDMin: 33 03:12:30 -2831.295100 0.0089 MDMin: 34 03:12:31 -2831.295202 0.0064 MDMin: 35 03:12:31 -2831.295351 0.0064 MDMin: 36 03:12:32 -2831.295547 0.0058 MDMin: 37 03:12:32 -2831.295771 0.0073 MDMin: 38 03:12:33 -2831.295902 0.0098 MDMin: 39 03:12:33 -2831.295964 0.0053 MDMin: 40 03:12:33 -2831.296081 0.0051 MDMin: 41 03:12:34 -2831.296244 0.0049 MDMin: 42 03:12:34 -2831.296456 0.0046 MDMin: 43 03:12:35 -2831.296691 0.0041 MDMin: 44 03:12:35 -2831.296932 0.0103 MDMin: 45 03:12:36 -2831.297020 0.0130 MDMin: 46 03:12:36 -2831.297038 0.0070 MDMin: 47 03:12:36 -2831.297092 0.0057 MDMin: 48 03:12:37 -2831.297147 0.0035 MDMin: 49 03:12:37 -2831.297211 0.0040 MDMin: 50 03:12:38 -2831.297287 0.0047 MDMin: 51 03:12:38 -2831.297350 0.0048 MDMin: 52 03:12:38 -2831.297395 0.0032 MDMin: 53 03:12:39 -2831.297438 0.0033 MDMin: 54 03:12:39 -2831.297494 0.0035 MDMin: 55 03:12:40 -2831.297550 0.0046 MDMin: 56 03:12:40 -2831.297596 0.0050 MDMin: 57 03:12:41 -2831.297627 0.0029 MDMin: 58 03:12:41 -2831.297666 0.0029 MDMin: 59 03:12:41 -2831.297712 0.0034 MDMin: 60 03:12:42 -2831.297758 0.0052 MDMin: 61 03:12:42 -2831.297790 0.0038 MDMin: 62 03:12:43 -2831.297815 0.0025 MDMin: 63 03:12:43 -2831.297848 0.0025 MDMin: 64 03:12:43 -2831.297886 0.0031 MDMin: 65 03:12:44 -2831.297923 0.0038 MDMin: 66 03:12:44 -2831.297944 0.0023 MDMin: 67 03:12:45 -2831.297968 0.0023 MDMin: 68 03:12:45 -2831.297995 0.0022 MDMin: 69 03:12:46 -2831.298029 0.0023 MDMin: 70 03:12:46 -2831.298054 0.0026 MDMin: 71 03:12:46 -2831.298072 0.0021 MDMin: 72 03:12:47 -2831.298091 0.0020 MDMin: 73 03:12:47 -2831.298116 0.0020 MDMin: 74 03:12:48 -2831.298143 0.0021 MDMin: 75 03:12:48 -2831.298162 0.0020 MDMin: 76 03:12:49 -2831.298176 0.0018 MDMin: 77 03:12:49 -2831.298192 0.0019 MDMin: 78 03:12:49 -2831.298214 0.0017 MDMin: 79 03:12:50 -2831.298237 0.0019 MDMin: 80 03:12:50 -2831.298251 0.0017 MDMin: 81 03:12:51 -2831.298262 0.0016 MDMin: 82 03:12:51 -2831.298275 0.0018 MDMin: 83 03:12:51 -2831.298294 0.0017 MDMin: 84 03:12:52 -2831.298313 0.0019 MDMin: 85 03:12:52 -2831.298324 0.0016 MDMin: 86 03:12:53 -2831.298332 0.0015 MDMin: 87 03:12:53 -2831.298342 0.0016 MDMin: 88 03:12:54 -2831.298358 0.0018 MDMin: 89 03:12:54 -2831.298374 0.0019 MDMin: 90 03:12:54 -2831.298386 0.0016 MDMin: 91 03:12:55 -2831.298391 0.0012 MDMin: 92 03:12:55 -2831.298399 0.0018 MDMin: 93 03:12:56 -2831.298411 0.0017 MDMin: 94 03:12:56 -2831.298426 0.0021 MDMin: 95 03:12:57 -2831.298441 0.0023 MDMin: 96 03:12:57 -2831.298450 0.0022 MDMin: 97 03:12:57 -2831.298452 0.0012 MDMin: 98 03:12:58 -2831.298458 0.0017 MDMin: 99 03:12:58 -2831.298465 0.0016 MDMin: 100 03:12:59 -2831.298473 0.0017 MDMin: 101 03:12:59 -2831.298477 0.0016 MDMin: 102 03:13:00 -2831.298481 0.0011 MDMin: 103 03:13:00 -2831.298485 0.0017 MDMin: 104 03:13:00 -2831.298491 0.0015 MDMin: 105 03:13:01 -2831.298497 0.0016 MDMin: 106 03:13:01 -2831.298501 0.0013 MDMin: 107 03:13:02 -2831.298504 0.0014 MDMin: 108 03:13:02 -2831.298507 0.0015 MDMin: 109 03:13:03 -2831.298513 0.0016 MDMin: 110 03:13:03 -2831.298516 0.0015 MDMin: 111 03:13:04 -2831.298520 0.0011 MDMin: 112 03:13:04 -2831.298522 0.0016 MDMin: 113 03:13:05 -2831.298525 0.0014 MDMin: 114 03:13:05 -2831.298529 0.0016 MDMin: 115 03:13:06 -2831.298532 0.0014 MDMin: 116 03:13:06 -2831.298535 0.0010 Optimization terminated successfully. Current function value: 2831.293918 Iterations: 15 Function evaluations: 30 Formation Energy: 1.04839915532 Migration Energy: 0.986990604089 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9867451165706598, 1.0492018348112424] [5, 0.9868212001433676, 1.0486565783351125] [6, 0.9869906040885326, 1.048399155324205] [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: [0.9867451165706598, 0.9868212001433676] Fitting Results: (array([ 0.98690103, -0.00997817]), 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: [0.9868212001433676, 0.9869906040885326] Fitting Results: (array([ 0.9872233 , -0.05026271]), 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: [0.9867451165706598, 0.9868212001433676, 0.9869906040885326] Fitting Results: (array([ 0.98704277, -0.02022245]), array([5.62922822e-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: [1.0492018348112424, 1.0486565783351125] Fitting Results: (array([1.04808451, 0.07150905]), 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: [1.0486565783351125, 1.048399155324205] Fitting Results: (array([1.04804555, 0.07637826]), 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: [1.0492018348112424, 1.0486565783351125, 1.048399155324205] Fitting Results: (array([1.04806737, 0.07274728]), array([8.22411422e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9872233018154076, 0.00018219052695676174] Vacancy Formation Energy: [1.048045552287244, 2.786401476863458e-05] FIRE Uncertainty: 1.73271132553e-05 [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" 0.9872233018154076 "source-unit" "eV" "source-std-uncert-value" 0.00018219052695676174 } "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" 3.6390851438 "source-unit" "angstrom" } "host-b" { "source-value" 3.6390851438 "source-unit" "angstrom" } "host-c" { "source-value" 3.6390851438 "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" 1.048045552287244 "source-unit" "eV" "source-std-uncert-value" 2.786401476863458e-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" 3.6390851438 "source-unit" "angstrom" } "host-b" { "source-value" 3.6390851438 "source-unit" "angstrom" } "host-c" { "source-value" 3.6390851438 "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" -13.13246492806814 "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" 3.6390851438 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6390851438 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6390851438 "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" ] } } ]