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: Ca MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002 fcc [4.525483399629593] 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 15:54:37 -393.687319 0.5376 MDMin: 1 15:54:38 -393.712351 0.5057 MDMin: 2 15:54:39 -393.776421 0.4164 MDMin: 3 15:54:40 -393.852196 0.2898 MDMin: 4 15:54:41 -393.914045 0.1587 MDMin: 5 15:54:43 -393.953590 0.0928 MDMin: 6 15:54:44 -393.976386 0.0637 MDMin: 7 15:54:44 -393.988858 0.0334 MDMin: 8 15:54:46 -393.995082 0.0259 MDMin: 9 15:54:47 -393.995879 0.0886 MDMin: 10 15:54:48 -393.996228 0.0802 MDMin: 11 15:54:50 -393.997099 0.0541 MDMin: 12 15:54:52 -393.998078 0.0184 MDMin: 13 15:54:54 -393.998727 0.0125 MDMin: 14 15:54:56 -393.999182 0.0115 MDMin: 15 15:54:57 -393.999645 0.0106 MDMin: 16 15:54:58 -394.000121 0.0097 MDMin: 17 15:54:59 -394.000584 0.0097 MDMin: 18 15:54:59 -394.000973 0.0115 MDMin: 19 15:55:00 -394.001207 0.0080 MDMin: 20 15:55:01 -394.001380 0.0069 MDMin: 21 15:55:02 -394.001571 0.0065 MDMin: 22 15:55:04 -394.001788 0.0061 MDMin: 23 15:55:05 -394.002027 0.0055 MDMin: 24 15:55:07 -394.002286 0.0051 MDMin: 25 15:55:08 -394.002558 0.0051 MDMin: 26 15:55:09 -394.002832 0.0054 MDMin: 27 15:55:11 -394.003066 0.0058 MDMin: 28 15:55:12 -394.003192 0.0052 MDMin: 29 15:55:13 -394.003279 0.0048 MDMin: 30 15:55:16 -394.003381 0.0047 MDMin: 31 15:55:16 -394.003499 0.0047 MDMin: 32 15:55:17 -394.003632 0.0046 MDMin: 33 15:55:18 -394.003780 0.0045 MDMin: 34 15:55:19 -394.003939 0.0044 MDMin: 35 15:55:20 -394.004108 0.0043 MDMin: 36 15:55:21 -394.004283 0.0042 MDMin: 37 15:55:22 -394.004457 0.0041 MDMin: 38 15:55:23 -394.004588 0.0048 MDMin: 39 15:55:24 -394.004631 0.0039 MDMin: 40 15:55:26 -394.004684 0.0039 MDMin: 41 15:55:27 -394.004747 0.0038 MDMin: 42 15:55:28 -394.004819 0.0037 MDMin: 43 15:55:30 -394.004900 0.0037 MDMin: 44 15:55:31 -394.004988 0.0036 MDMin: 45 15:55:32 -394.005082 0.0035 MDMin: 46 15:55:34 -394.005182 0.0034 MDMin: 47 15:55:35 -394.005286 0.0033 MDMin: 48 15:55:36 -394.005393 0.0031 MDMin: 49 15:55:37 -394.005499 0.0030 MDMin: 50 15:55:38 -394.005582 0.0034 MDMin: 51 15:55:40 -394.005598 0.0029 MDMin: 52 15:55:41 -394.005625 0.0029 MDMin: 53 15:55:42 -394.005655 0.0028 MDMin: 54 15:55:44 -394.005690 0.0028 MDMin: 55 15:55:45 -394.005730 0.0027 MDMin: 56 15:55:45 -394.005773 0.0026 MDMin: 57 15:55:47 -394.005820 0.0026 MDMin: 58 15:55:48 -394.005869 0.0025 MDMin: 59 15:55:49 -394.005920 0.0024 MDMin: 60 15:55:49 -394.005968 0.0024 MDMin: 61 15:55:51 -394.005997 0.0023 MDMin: 62 15:55:53 -394.006010 0.0023 MDMin: 63 15:55:54 -394.006026 0.0022 MDMin: 64 15:55:55 -394.006046 0.0022 MDMin: 65 15:55:58 -394.006069 0.0022 MDMin: 66 15:55:59 -394.006094 0.0021 MDMin: 67 15:56:00 -394.006122 0.0021 MDMin: 68 15:56:01 -394.006152 0.0020 MDMin: 69 15:56:02 -394.006185 0.0020 MDMin: 70 15:56:03 -394.006219 0.0019 MDMin: 71 15:56:04 -394.006254 0.0018 MDMin: 72 15:56:06 -394.006290 0.0017 MDMin: 73 15:56:07 -394.006318 0.0020 MDMin: 74 15:56:09 -394.006324 0.0017 MDMin: 75 15:56:11 -394.006334 0.0017 MDMin: 76 15:56:12 -394.006345 0.0016 MDMin: 77 15:56:14 -394.006358 0.0016 MDMin: 78 15:56:16 -394.006373 0.0016 MDMin: 79 15:56:17 -394.006389 0.0015 MDMin: 80 15:56:19 -394.006407 0.0015 MDMin: 81 15:56:20 -394.006426 0.0014 MDMin: 82 15:56:21 -394.006446 0.0014 MDMin: 83 15:56:22 -394.006465 0.0014 MDMin: 84 15:56:24 -394.006478 0.0014 MDMin: 85 15:56:25 -394.006483 0.0013 MDMin: 86 15:56:26 -394.006490 0.0013 MDMin: 87 15:56:27 -394.006498 0.0013 MDMin: 88 15:56:29 -394.006507 0.0013 MDMin: 89 15:56:30 -394.006517 0.0012 MDMin: 90 15:56:31 -394.006528 0.0012 MDMin: 91 15:56:32 -394.006541 0.0012 MDMin: 92 15:56:34 -394.006555 0.0011 MDMin: 93 15:56:35 -394.006569 0.0011 MDMin: 94 15:56:36 -394.006584 0.0011 MDMin: 95 15:56:37 -394.006600 0.0010 MDMin: 96 15:56:39 -394.006610 0.0011 MDMin: 97 15:56:40 -394.006613 0.0010 Optimization terminated successfully. Current function value: 394.002374 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8992973108223623 Migration Energy: 0.3483289895906978 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 15:56:47 -771.887125 0.5380 MDMin: 1 15:56:48 -771.912193 0.5062 MDMin: 2 15:56:50 -771.976349 0.4167 MDMin: 3 15:56:51 -772.052211 0.2900 MDMin: 4 15:56:54 -772.114114 0.1587 MDMin: 5 15:56:55 -772.153679 0.0927 MDMin: 6 15:56:56 -772.176468 0.0636 MDMin: 7 15:56:57 -772.188873 0.0333 MDMin: 8 15:56:59 -772.194608 0.0267 MDMin: 9 15:57:01 -772.194662 0.0901 MDMin: 10 15:57:02 -772.195010 0.0817 MDMin: 11 15:57:04 -772.195874 0.0552 MDMin: 12 15:57:06 -772.196831 0.0186 MDMin: 13 15:57:07 -772.197410 0.0110 MDMin: 14 15:57:09 -772.197768 0.0100 MDMin: 15 15:57:11 -772.198126 0.0091 MDMin: 16 15:57:12 -772.198492 0.0082 MDMin: 17 15:57:14 -772.198844 0.0093 MDMin: 18 15:57:16 -772.199135 0.0093 MDMin: 19 15:57:18 -772.199335 0.0063 MDMin: 20 15:57:20 -772.199507 0.0059 MDMin: 21 15:57:21 -772.199693 0.0055 MDMin: 22 15:57:23 -772.199900 0.0051 MDMin: 23 15:57:26 -772.200127 0.0046 MDMin: 24 15:57:27 -772.200372 0.0042 MDMin: 25 15:57:29 -772.200628 0.0043 MDMin: 26 15:57:31 -772.200875 0.0047 MDMin: 27 15:57:33 -772.201071 0.0050 MDMin: 28 15:57:34 -772.201191 0.0040 MDMin: 29 15:57:36 -772.201302 0.0039 MDMin: 30 15:57:38 -772.201427 0.0039 MDMin: 31 15:57:41 -772.201570 0.0038 MDMin: 32 15:57:44 -772.201728 0.0038 MDMin: 33 15:57:46 -772.201900 0.0037 MDMin: 34 15:57:49 -772.202084 0.0037 MDMin: 35 15:57:51 -772.202273 0.0036 MDMin: 36 15:57:54 -772.202445 0.0039 MDMin: 37 15:57:56 -772.202556 0.0036 MDMin: 38 15:57:57 -772.202628 0.0035 MDMin: 39 15:57:58 -772.202708 0.0034 MDMin: 40 15:57:59 -772.202800 0.0034 MDMin: 41 15:58:01 -772.202906 0.0033 MDMin: 42 15:58:03 -772.203022 0.0033 MDMin: 43 15:58:04 -772.203150 0.0032 MDMin: 44 15:58:06 -772.203287 0.0032 MDMin: 45 15:58:08 -772.203431 0.0031 MDMin: 46 15:58:09 -772.203574 0.0031 MDMin: 47 15:58:10 -772.203684 0.0032 MDMin: 48 15:58:12 -772.203734 0.0030 MDMin: 49 15:58:14 -772.203787 0.0030 MDMin: 50 15:58:15 -772.203848 0.0029 MDMin: 51 15:58:18 -772.203919 0.0029 MDMin: 52 15:58:21 -772.203999 0.0028 MDMin: 53 15:58:23 -772.204086 0.0028 MDMin: 54 15:58:25 -772.204181 0.0028 MDMin: 55 15:58:27 -772.204283 0.0027 MDMin: 56 15:58:29 -772.204389 0.0026 MDMin: 57 15:58:30 -772.204491 0.0026 MDMin: 58 15:58:31 -772.204562 0.0028 MDMin: 59 15:58:33 -772.204591 0.0025 MDMin: 60 15:58:35 -772.204628 0.0025 MDMin: 61 15:58:37 -772.204671 0.0025 MDMin: 62 15:58:38 -772.204721 0.0024 MDMin: 63 15:58:39 -772.204776 0.0024 MDMin: 64 15:58:41 -772.204838 0.0024 MDMin: 65 15:58:41 -772.204905 0.0023 MDMin: 66 15:58:42 -772.204977 0.0023 MDMin: 67 15:58:43 -772.205054 0.0022 MDMin: 68 15:58:44 -772.205134 0.0022 MDMin: 69 15:58:46 -772.205218 0.0021 MDMin: 70 15:58:47 -772.205305 0.0021 MDMin: 71 15:58:48 -772.205394 0.0020 MDMin: 72 15:58:51 -772.205477 0.0022 MDMin: 73 15:58:52 -772.205509 0.0021 MDMin: 74 15:58:53 -772.205512 0.0020 MDMin: 75 15:58:55 -772.205519 0.0019 MDMin: 76 15:58:57 -772.205532 0.0019 MDMin: 77 15:58:58 -772.205548 0.0019 MDMin: 78 15:59:00 -772.205569 0.0019 MDMin: 79 15:59:01 -772.205593 0.0018 MDMin: 80 15:59:04 -772.205621 0.0018 MDMin: 81 15:59:04 -772.205653 0.0018 MDMin: 82 15:59:05 -772.205688 0.0018 MDMin: 83 15:59:07 -772.205725 0.0017 MDMin: 84 15:59:09 -772.205766 0.0017 MDMin: 85 15:59:10 -772.205809 0.0017 MDMin: 86 15:59:12 -772.205854 0.0016 MDMin: 87 15:59:14 -772.205901 0.0016 MDMin: 88 15:59:15 -772.205949 0.0015 MDMin: 89 15:59:17 -772.205983 0.0017 MDMin: 90 15:59:19 -772.205989 0.0015 MDMin: 91 15:59:21 -772.205999 0.0015 MDMin: 92 15:59:23 -772.206012 0.0015 MDMin: 93 15:59:26 -772.206027 0.0015 MDMin: 94 15:59:27 -772.206044 0.0014 MDMin: 95 15:59:29 -772.206064 0.0014 MDMin: 96 15:59:32 -772.206086 0.0014 MDMin: 97 15:59:34 -772.206110 0.0014 MDMin: 98 15:59:35 -772.206136 0.0013 MDMin: 99 15:59:36 -772.206163 0.0013 MDMin: 100 15:59:38 -772.206192 0.0013 MDMin: 101 15:59:39 -772.206223 0.0013 MDMin: 102 15:59:41 -772.206255 0.0012 MDMin: 103 15:59:43 -772.206288 0.0012 MDMin: 104 15:59:46 -772.206320 0.0013 MDMin: 105 15:59:47 -772.206339 0.0014 MDMin: 106 15:59:49 -772.206340 0.0013 MDMin: 107 15:59:51 -772.206342 0.0012 MDMin: 108 15:59:54 -772.206347 0.0011 MDMin: 109 15:59:56 -772.206354 0.0011 MDMin: 110 15:59:57 -772.206362 0.0011 MDMin: 111 15:59:58 -772.206372 0.0011 MDMin: 112 16:00:00 -772.206383 0.0011 MDMin: 113 16:00:01 -772.206396 0.0011 MDMin: 114 16:00:02 -772.206410 0.0010 MDMin: 115 16:00:04 -772.206425 0.0010 MDMin: 116 16:00:05 -772.206441 0.0010 Optimization terminated successfully. Current function value: 772.202145 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8991734169964047 Migration Energy: 0.34868190463271276 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:00:10 -1336.087167 0.5380 MDMin: 1 16:00:12 -1336.112234 0.5061 MDMin: 2 16:00:13 -1336.176388 0.4167 MDMin: 3 16:00:15 -1336.252248 0.2900 MDMin: 4 16:00:18 -1336.314151 0.1587 MDMin: 5 16:00:20 -1336.353718 0.0927 MDMin: 6 16:00:22 -1336.376509 0.0637 MDMin: 7 16:00:24 -1336.388917 0.0333 MDMin: 8 16:00:26 -1336.394673 0.0267 MDMin: 9 16:00:28 -1336.394614 0.0912 MDMin: 10 16:00:30 -1336.394971 0.0827 MDMin: 11 16:00:32 -1336.395852 0.0561 MDMin: 12 16:00:34 -1336.396818 0.0189 MDMin: 13 16:00:35 -1336.397377 0.0108 MDMin: 14 16:00:37 -1336.397695 0.0097 MDMin: 15 16:00:40 -1336.398005 0.0088 MDMin: 16 16:00:41 -1336.398311 0.0078 MDMin: 17 16:00:42 -1336.398590 0.0095 MDMin: 18 16:00:43 -1336.398805 0.0080 MDMin: 19 16:00:44 -1336.398957 0.0058 MDMin: 20 16:00:46 -1336.399103 0.0055 MDMin: 21 16:00:48 -1336.399262 0.0052 MDMin: 22 16:00:49 -1336.399439 0.0048 MDMin: 23 16:00:50 -1336.399630 0.0045 MDMin: 24 16:00:51 -1336.399833 0.0042 MDMin: 25 16:00:54 -1336.400039 0.0042 MDMin: 26 16:00:56 -1336.400226 0.0045 MDMin: 27 16:00:59 -1336.400359 0.0041 MDMin: 28 16:01:01 -1336.400452 0.0037 MDMin: 29 16:01:03 -1336.400549 0.0037 MDMin: 30 16:01:05 -1336.400659 0.0036 MDMin: 31 16:01:07 -1336.400783 0.0035 MDMin: 32 16:01:09 -1336.400919 0.0035 MDMin: 33 16:01:11 -1336.401067 0.0034 MDMin: 34 16:01:13 -1336.401223 0.0033 MDMin: 35 16:01:14 -1336.401378 0.0033 MDMin: 36 16:01:15 -1336.401505 0.0035 MDMin: 37 16:01:17 -1336.401582 0.0031 MDMin: 38 16:01:19 -1336.401648 0.0031 MDMin: 39 16:01:21 -1336.401724 0.0030 MDMin: 40 16:01:23 -1336.401810 0.0030 MDMin: 41 16:01:24 -1336.401907 0.0029 MDMin: 42 16:01:25 -1336.402013 0.0029 MDMin: 43 16:01:27 -1336.402129 0.0028 MDMin: 44 16:01:28 -1336.402252 0.0027 MDMin: 45 16:01:29 -1336.402375 0.0027 MDMin: 46 16:01:31 -1336.402480 0.0028 MDMin: 47 16:01:32 -1336.402541 0.0026 MDMin: 48 16:01:34 -1336.402590 0.0026 MDMin: 49 16:01:35 -1336.402647 0.0025 MDMin: 50 16:01:37 -1336.402712 0.0025 MDMin: 51 16:01:39 -1336.402786 0.0025 MDMin: 52 16:01:40 -1336.402867 0.0024 MDMin: 53 16:01:42 -1336.402957 0.0024 MDMin: 54 16:01:43 -1336.403053 0.0023 MDMin: 55 16:01:45 -1336.403152 0.0023 MDMin: 56 16:01:46 -1336.403248 0.0023 MDMin: 57 16:01:47 -1336.403314 0.0022 MDMin: 58 16:01:48 -1336.403350 0.0022 MDMin: 59 16:01:48 -1336.403391 0.0021 MDMin: 60 16:01:49 -1336.403438 0.0021 MDMin: 61 16:01:51 -1336.403492 0.0021 MDMin: 62 16:01:52 -1336.403552 0.0021 MDMin: 63 16:01:53 -1336.403619 0.0020 MDMin: 64 16:01:54 -1336.403693 0.0020 MDMin: 65 16:01:55 -1336.403771 0.0020 MDMin: 66 16:01:57 -1336.403854 0.0019 MDMin: 67 16:01:58 -1336.403935 0.0019 MDMin: 68 16:01:59 -1336.403995 0.0020 MDMin: 69 16:02:00 -1336.404021 0.0018 MDMin: 70 16:02:01 -1336.404051 0.0018 MDMin: 71 16:02:03 -1336.404087 0.0018 MDMin: 72 16:02:04 -1336.404128 0.0018 MDMin: 73 16:02:05 -1336.404174 0.0018 MDMin: 74 16:02:06 -1336.404225 0.0017 MDMin: 75 16:02:07 -1336.404281 0.0017 MDMin: 76 16:02:08 -1336.404342 0.0017 MDMin: 77 16:02:09 -1336.404407 0.0016 MDMin: 78 16:02:10 -1336.404474 0.0016 MDMin: 79 16:02:11 -1336.404540 0.0016 MDMin: 80 16:02:11 -1336.404583 0.0017 MDMin: 81 16:02:12 -1336.404598 0.0016 MDMin: 82 16:02:13 -1336.404619 0.0015 MDMin: 83 16:02:14 -1336.404645 0.0015 MDMin: 84 16:02:14 -1336.404675 0.0015 MDMin: 85 16:02:15 -1336.404708 0.0015 MDMin: 86 16:02:16 -1336.404746 0.0015 MDMin: 87 16:02:16 -1336.404787 0.0015 MDMin: 88 16:02:17 -1336.404832 0.0014 MDMin: 89 16:02:18 -1336.404880 0.0014 MDMin: 90 16:02:18 -1336.404932 0.0014 MDMin: 91 16:02:19 -1336.404984 0.0014 MDMin: 92 16:02:20 -1336.405031 0.0015 MDMin: 93 16:02:21 -1336.405053 0.0013 MDMin: 94 16:02:21 -1336.405066 0.0013 MDMin: 95 16:02:22 -1336.405083 0.0013 MDMin: 96 16:02:23 -1336.405103 0.0013 MDMin: 97 16:02:23 -1336.405126 0.0013 MDMin: 98 16:02:24 -1336.405153 0.0013 MDMin: 99 16:02:25 -1336.405182 0.0013 MDMin: 100 16:02:26 -1336.405214 0.0012 MDMin: 101 16:02:26 -1336.405249 0.0012 MDMin: 102 16:02:27 -1336.405286 0.0012 MDMin: 103 16:02:28 -1336.405326 0.0012 MDMin: 104 16:02:29 -1336.405368 0.0012 MDMin: 105 16:02:30 -1336.405412 0.0011 MDMin: 106 16:02:30 -1336.405457 0.0011 MDMin: 107 16:02:31 -1336.405495 0.0013 MDMin: 108 16:02:32 -1336.405506 0.0011 MDMin: 109 16:02:33 -1336.405517 0.0011 MDMin: 110 16:02:33 -1336.405531 0.0011 MDMin: 111 16:02:34 -1336.405547 0.0011 MDMin: 112 16:02:35 -1336.405566 0.0010 MDMin: 113 16:02:36 -1336.405586 0.0010 MDMin: 114 16:02:36 -1336.405609 0.0010 MDMin: 115 16:02:37 -1336.405633 0.0010 MDMin: 116 16:02:38 -1336.405659 0.0010 Optimization terminated successfully. Current function value: 1336.401369 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8991417688475849 Migration Energy: 0.3494889208868699 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.3483289895906978, 0.8992973108223623] [5, 0.34868190463271276, 0.8991734169964047] [6, 0.3494889208868699, 0.8991417688475849] [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: [0.3483289895906978, 0.34868190463271276] Fitting Results: (array([ 0.34905218, -0.04628394]), 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: [0.34868190463271276, 0.3494889208868699] Fitting Results: (array([ 0.35059746, -0.23944438]), 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: [0.3483289895906978, 0.34868190463271276, 0.3494889208868699] Fitting Results: (array([ 0.34973181, -0.09540424]), array([1.29422123e-07]), 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: [0.8992973108223623, 0.8991734169964047] Fitting Results: (array([0.89904343, 0.01624837]), 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: [0.8991734169964047, 0.8991417688475849] Fitting Results: (array([0.8990983 , 0.00939011]), 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: [0.8992973108223623, 0.8991734169964047, 0.8991417688475849] Fitting Results: (array([0.89906756, 0.01450433]), array([1.63154889e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.3505974596975253, 0.0008656508207989799] Vacancy Formation Energy: [0.8990982961156898, 3.0735376033041995e-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" 0.3505974596975253 "source-unit" "eV" "source-std-uncert-value" 0.0008656508207989799 } "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" 4.525483399629593 "source-unit" "angstrom" } "host-b" { "source-value" 4.525483399629593 "source-unit" "angstrom" } "host-c" { "source-value" 4.525483399629593 "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" [ "Ca" ] } } { "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" 0.8990982961156898 "source-unit" "eV" "source-std-uncert-value" 3.0735376033041995e-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" 4.525483399629593 "source-unit" "angstrom" } "host-b" { "source-value" 4.525483399629593 "source-unit" "angstrom" } "host-c" { "source-value" 4.525483399629593 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" -6.200000000698525 "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" 4.525483399629593 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.525483399629593 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.525483399629593 "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" [ "Ca" ] } } ]