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: Ba Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Ba__MO_229241184339_001 bcc [5.03446114063] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:40:25 -432.789608 0.3542 MDMin: 1 22:40:25 -432.806684 0.3352 MDMin: 2 22:40:25 -432.851446 0.2817 MDMin: 3 22:40:25 -432.908113 0.2048 MDMin: 4 22:40:26 -432.961304 0.1259 MDMin: 5 22:40:26 -433.004614 0.0792 MDMin: 6 22:40:26 -433.038445 0.0603 MDMin: 7 22:40:26 -433.064163 0.0424 MDMin: 8 22:40:26 -433.082313 0.0293 MDMin: 9 22:40:26 -433.093792 0.0202 MDMin: 10 22:40:26 -433.097528 0.0177 MDMin: 11 22:40:27 -433.099800 0.0147 MDMin: 12 22:40:27 -433.100256 0.0138 MDMin: 13 22:40:27 -433.100661 0.0132 MDMin: 14 22:40:27 -433.101028 0.0126 MDMin: 15 22:40:27 -433.101349 0.0121 MDMin: 16 22:40:27 -433.101625 0.0124 MDMin: 17 22:40:28 -433.101839 0.0115 MDMin: 18 22:40:28 -433.101984 0.0121 MDMin: 19 22:40:28 -433.102045 0.0106 MDMin: 20 22:40:28 -433.102166 0.0111 MDMin: 21 22:40:28 -433.102206 0.0109 MDMin: 22 22:40:28 -433.102246 0.0107 MDMin: 23 22:40:29 -433.102285 0.0105 MDMin: 24 22:40:29 -433.102323 0.0103 MDMin: 25 22:40:29 -433.102361 0.0100 MDMin: 26 22:40:29 -433.102396 0.0097 MDMin: 27 22:40:29 -433.102431 0.0094 MDMin: 28 22:40:30 -433.102462 0.0090 MDMin: 29 22:40:30 -433.102490 0.0086 MDMin: 30 22:40:30 -433.102512 0.0082 MDMin: 31 22:40:30 -433.102505 0.0075 MDMin: 32 22:40:30 -433.102520 0.0076 MDMin: 33 22:40:30 -433.102547 0.0074 MDMin: 34 22:40:31 -433.102554 0.0072 MDMin: 35 22:40:31 -433.102558 0.0071 MDMin: 36 22:40:31 -433.102563 0.0069 MDMin: 37 22:40:31 -433.102569 0.0067 MDMin: 38 22:40:31 -433.102575 0.0065 MDMin: 39 22:40:32 -433.102581 0.0063 MDMin: 40 22:40:32 -433.102587 0.0061 MDMin: 41 22:40:32 -433.102593 0.0058 MDMin: 42 22:40:32 -433.102599 0.0055 MDMin: 43 22:40:33 -433.102606 0.0052 MDMin: 44 22:40:33 -433.102612 0.0050 MDMin: 45 22:40:33 -433.102617 0.0047 MDMin: 46 22:40:33 -433.102623 0.0044 MDMin: 47 22:40:34 -433.102627 0.0041 MDMin: 48 22:40:34 -433.102630 0.0039 MDMin: 49 22:40:34 -433.102630 0.0039 MDMin: 50 22:40:34 -433.102630 0.0039 MDMin: 51 22:40:34 -433.102631 0.0038 MDMin: 52 22:40:35 -433.102632 0.0038 MDMin: 53 22:40:35 -433.102633 0.0037 MDMin: 54 22:40:35 -433.102634 0.0036 MDMin: 55 22:40:36 -433.102635 0.0035 MDMin: 56 22:40:36 -433.102636 0.0034 MDMin: 57 22:40:36 -433.102637 0.0033 MDMin: 58 22:40:36 -433.102639 0.0032 MDMin: 59 22:40:36 -433.102640 0.0032 MDMin: 60 22:40:37 -433.102641 0.0030 MDMin: 61 22:40:37 -433.102643 0.0028 MDMin: 62 22:40:37 -433.102644 0.0026 MDMin: 63 22:40:37 -433.102645 0.0026 MDMin: 64 22:40:38 -433.102645 0.0022 MDMin: 65 22:40:38 -433.102636 0.0025 MDMin: 66 22:40:38 -433.102648 0.0023 MDMin: 67 22:40:38 -433.102649 0.0021 MDMin: 68 22:40:38 -433.102649 0.0021 MDMin: 69 22:40:39 -433.102650 0.0020 MDMin: 70 22:40:39 -433.102650 0.0020 MDMin: 71 22:40:39 -433.102651 0.0019 MDMin: 72 22:40:39 -433.102651 0.0018 MDMin: 73 22:40:40 -433.102651 0.0018 MDMin: 74 22:40:40 -433.102652 0.0017 MDMin: 75 22:40:40 -433.102653 0.0016 MDMin: 76 22:40:40 -433.102653 0.0015 MDMin: 77 22:40:40 -433.102654 0.0014 MDMin: 78 22:40:41 -433.102653 0.0014 MDMin: 79 22:40:41 -433.102654 0.0013 MDMin: 80 22:40:41 -433.102655 0.0013 MDMin: 81 22:40:41 -433.102655 0.0013 MDMin: 82 22:40:41 -433.102655 0.0013 MDMin: 83 22:40:42 -433.102656 0.0012 MDMin: 84 22:40:42 -433.102656 0.0012 MDMin: 85 22:40:42 -433.102656 0.0012 MDMin: 86 22:40:42 -433.102657 0.0011 MDMin: 87 22:40:42 -433.102657 0.0011 MDMin: 88 22:40:43 -433.102657 0.0010 MDMin: 89 22:40:43 -433.102658 0.0010 MDMin: 90 22:40:43 -433.102658 0.0010 Optimization terminated successfully. Current function value: 433.102146 Iterations: 15 Function evaluations: 30 Formation Energy: 1.08467734797 Migration Energy: 0.0609640363392 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:40:48 -750.204285 0.3548 MDMin: 1 22:40:48 -750.221412 0.3357 MDMin: 2 22:40:48 -750.266294 0.2820 MDMin: 3 22:40:49 -750.323081 0.2048 MDMin: 4 22:40:49 -750.376346 0.1256 MDMin: 5 22:40:50 -750.419688 0.0788 MDMin: 6 22:40:50 -750.453534 0.0597 MDMin: 7 22:40:50 -750.479167 0.0419 MDMin: 8 22:40:50 -750.497181 0.0286 MDMin: 9 22:40:51 -750.508632 0.0194 MDMin: 10 22:40:51 -750.512092 0.0186 MDMin: 11 22:40:52 -750.513978 0.0153 MDMin: 12 22:40:52 -750.515032 0.0144 MDMin: 13 22:40:52 -750.515525 0.0138 MDMin: 14 22:40:53 -750.515990 0.0132 MDMin: 15 22:40:53 -750.516442 0.0126 MDMin: 16 22:40:54 -750.516865 0.0121 MDMin: 17 22:40:54 -750.517247 0.0115 MDMin: 18 22:40:54 -750.517578 0.0109 MDMin: 19 22:40:55 -750.517846 0.0103 MDMin: 20 22:40:55 -750.518044 0.0098 MDMin: 21 22:40:56 -750.518104 0.0102 MDMin: 22 22:40:56 -750.518223 0.0093 MDMin: 23 22:40:56 -750.518263 0.0094 MDMin: 24 22:40:57 -750.518290 0.0093 MDMin: 25 22:40:57 -750.518318 0.0092 MDMin: 26 22:40:58 -750.518346 0.0091 MDMin: 27 22:40:58 -750.518373 0.0089 MDMin: 28 22:40:58 -750.518399 0.0087 MDMin: 29 22:40:59 -750.518422 0.0085 MDMin: 30 22:40:59 -750.518444 0.0083 MDMin: 31 22:41:00 -750.518463 0.0080 MDMin: 32 22:41:00 -750.518478 0.0077 MDMin: 33 22:41:00 -750.518492 0.0073 MDMin: 34 22:41:01 -750.518502 0.0069 MDMin: 35 22:41:01 -750.518509 0.0065 MDMin: 36 22:41:01 -750.518487 0.0062 MDMin: 37 22:41:02 -750.518487 0.0058 MDMin: 38 22:41:02 -750.518502 0.0058 MDMin: 39 22:41:02 -750.518516 0.0058 MDMin: 40 22:41:03 -750.518522 0.0057 MDMin: 41 22:41:03 -750.518523 0.0057 MDMin: 42 22:41:03 -750.518524 0.0056 MDMin: 43 22:41:04 -750.518526 0.0055 MDMin: 44 22:41:04 -750.518527 0.0054 MDMin: 45 22:41:05 -750.518528 0.0053 MDMin: 46 22:41:05 -750.518529 0.0052 MDMin: 47 22:41:05 -750.518531 0.0050 MDMin: 48 22:41:06 -750.518532 0.0049 MDMin: 49 22:41:06 -750.518533 0.0047 MDMin: 50 22:41:06 -750.518535 0.0046 MDMin: 51 22:41:06 -750.518536 0.0044 MDMin: 52 22:41:07 -750.518537 0.0042 MDMin: 53 22:41:07 -750.518538 0.0039 MDMin: 54 22:41:07 -750.518534 0.0037 MDMin: 55 22:41:08 -750.518522 0.0036 MDMin: 56 22:41:08 -750.518537 0.0035 MDMin: 57 22:41:08 -750.518542 0.0035 MDMin: 58 22:41:09 -750.518542 0.0035 MDMin: 59 22:41:09 -750.518543 0.0034 MDMin: 60 22:41:09 -750.518543 0.0033 MDMin: 61 22:41:10 -750.518543 0.0033 MDMin: 62 22:41:10 -750.518544 0.0032 MDMin: 63 22:41:11 -750.518544 0.0031 MDMin: 64 22:41:11 -750.518545 0.0030 MDMin: 65 22:41:11 -750.518545 0.0029 MDMin: 66 22:41:12 -750.518546 0.0027 MDMin: 67 22:41:12 -750.518546 0.0026 MDMin: 68 22:41:12 -750.518546 0.0025 MDMin: 69 22:41:13 -750.518545 0.0024 MDMin: 70 22:41:13 -750.518541 0.0023 MDMin: 71 22:41:13 -750.518548 0.0022 MDMin: 72 22:41:14 -750.518548 0.0022 MDMin: 73 22:41:14 -750.518549 0.0022 MDMin: 74 22:41:15 -750.518549 0.0021 MDMin: 75 22:41:15 -750.518549 0.0021 MDMin: 76 22:41:15 -750.518550 0.0020 MDMin: 77 22:41:15 -750.518550 0.0019 MDMin: 78 22:41:16 -750.518550 0.0019 MDMin: 79 22:41:16 -750.518551 0.0018 MDMin: 80 22:41:16 -750.518551 0.0020 MDMin: 81 22:41:17 -750.518551 0.0017 MDMin: 82 22:41:17 -750.518552 0.0017 MDMin: 83 22:41:17 -750.518552 0.0015 MDMin: 84 22:41:18 -750.518552 0.0016 MDMin: 85 22:41:18 -750.518553 0.0015 MDMin: 86 22:41:18 -750.518553 0.0014 MDMin: 87 22:41:19 -750.518553 0.0014 MDMin: 88 22:41:19 -750.518553 0.0014 MDMin: 89 22:41:19 -750.518553 0.0013 MDMin: 90 22:41:19 -750.518554 0.0013 MDMin: 91 22:41:20 -750.518554 0.0012 MDMin: 92 22:41:20 -750.518554 0.0012 MDMin: 93 22:41:20 -750.518555 0.0012 MDMin: 94 22:41:21 -750.518555 0.0011 MDMin: 95 22:41:21 -750.518555 0.0011 MDMin: 96 22:41:22 -750.518555 0.0011 MDMin: 97 22:41:22 -750.518556 0.0010 MDMin: 98 22:41:22 -750.518556 0.0010 Optimization terminated successfully. Current function value: 750.518048 Iterations: 15 Function evaluations: 30 Formation Energy: 1.07292675979 Migration Energy: 0.0588092808567 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:41:28 -1193.177986 0.3548 MDMin: 1 22:41:28 -1193.195142 0.3356 MDMin: 2 22:41:29 -1193.240094 0.2818 MDMin: 3 22:41:29 -1193.296957 0.2051 MDMin: 4 22:41:30 -1193.350290 0.1249 MDMin: 5 22:41:31 -1193.393624 0.0788 MDMin: 6 22:41:31 -1193.427518 0.0595 MDMin: 7 22:41:32 -1193.453058 0.0416 MDMin: 8 22:41:32 -1193.471061 0.0282 MDMin: 9 22:41:33 -1193.482399 0.0192 MDMin: 10 22:41:33 -1193.485691 0.0193 MDMin: 11 22:41:34 -1193.487561 0.0152 MDMin: 12 22:41:34 -1193.488779 0.0143 MDMin: 13 22:41:35 -1193.489334 0.0136 MDMin: 14 22:41:35 -1193.489837 0.0131 MDMin: 15 22:41:36 -1193.490332 0.0125 MDMin: 16 22:41:36 -1193.490809 0.0120 MDMin: 17 22:41:37 -1193.491256 0.0114 MDMin: 18 22:41:38 -1193.491656 0.0109 MDMin: 19 22:41:38 -1193.492009 0.0103 MDMin: 20 22:41:38 -1193.492296 0.0097 MDMin: 21 22:41:39 -1193.492502 0.0098 MDMin: 22 22:41:39 -1193.492538 0.0088 MDMin: 23 22:41:40 -1193.492687 0.0088 MDMin: 24 22:41:40 -1193.492728 0.0087 MDMin: 25 22:41:41 -1193.492766 0.0086 MDMin: 26 22:41:41 -1193.492804 0.0085 MDMin: 27 22:41:41 -1193.492840 0.0083 MDMin: 28 22:41:42 -1193.492877 0.0081 MDMin: 29 22:41:42 -1193.492910 0.0079 MDMin: 30 22:41:43 -1193.492940 0.0076 MDMin: 31 22:41:43 -1193.492967 0.0073 MDMin: 32 22:41:43 -1193.492990 0.0070 MDMin: 33 22:41:44 -1193.493008 0.0067 MDMin: 34 22:41:44 -1193.493014 0.0064 MDMin: 35 22:41:45 -1193.492989 0.0060 MDMin: 36 22:41:45 -1193.493030 0.0060 MDMin: 37 22:41:45 -1193.493037 0.0059 MDMin: 38 22:41:46 -1193.493040 0.0058 MDMin: 39 22:41:46 -1193.493043 0.0057 MDMin: 40 22:41:47 -1193.493045 0.0055 MDMin: 41 22:41:47 -1193.493048 0.0054 MDMin: 42 22:41:48 -1193.493051 0.0053 MDMin: 43 22:41:48 -1193.493054 0.0052 MDMin: 44 22:41:49 -1193.493056 0.0050 MDMin: 45 22:41:49 -1193.493059 0.0048 MDMin: 46 22:41:49 -1193.493062 0.0047 MDMin: 47 22:41:50 -1193.493064 0.0045 MDMin: 48 22:41:50 -1193.493065 0.0043 MDMin: 49 22:41:51 -1193.493063 0.0041 MDMin: 50 22:41:51 -1193.493036 0.0039 MDMin: 51 22:41:51 -1193.493069 0.0038 MDMin: 52 22:41:52 -1193.493070 0.0038 MDMin: 53 22:41:52 -1193.493071 0.0037 MDMin: 54 22:41:53 -1193.493071 0.0037 MDMin: 55 22:41:53 -1193.493072 0.0036 MDMin: 56 22:41:53 -1193.493072 0.0035 MDMin: 57 22:41:54 -1193.493073 0.0034 MDMin: 58 22:41:54 -1193.493074 0.0033 MDMin: 59 22:41:55 -1193.493074 0.0031 MDMin: 60 22:41:55 -1193.493075 0.0030 MDMin: 61 22:41:55 -1193.493076 0.0029 MDMin: 62 22:41:56 -1193.493076 0.0028 MDMin: 63 22:41:56 -1193.493074 0.0026 MDMin: 64 22:41:56 -1193.493077 0.0026 MDMin: 65 22:41:57 -1193.493077 0.0025 MDMin: 66 22:41:57 -1193.493078 0.0025 MDMin: 67 22:41:58 -1193.493078 0.0025 MDMin: 68 22:41:58 -1193.493078 0.0024 MDMin: 69 22:41:58 -1193.493078 0.0024 MDMin: 70 22:41:59 -1193.493079 0.0023 MDMin: 71 22:41:59 -1193.493079 0.0022 MDMin: 72 22:42:00 -1193.493080 0.0022 MDMin: 73 22:42:00 -1193.493080 0.0021 MDMin: 74 22:42:00 -1193.493081 0.0020 MDMin: 75 22:42:01 -1193.493081 0.0019 MDMin: 76 22:42:01 -1193.493081 0.0018 MDMin: 77 22:42:02 -1193.493082 0.0017 MDMin: 78 22:42:02 -1193.493082 0.0016 MDMin: 79 22:42:02 -1193.493083 0.0015 MDMin: 80 22:42:03 -1193.493081 0.0015 MDMin: 81 22:42:03 -1193.493084 0.0014 MDMin: 82 22:42:04 -1193.493084 0.0014 MDMin: 83 22:42:04 -1193.493084 0.0014 MDMin: 84 22:42:05 -1193.493084 0.0014 MDMin: 85 22:42:05 -1193.493085 0.0014 MDMin: 86 22:42:06 -1193.493085 0.0013 MDMin: 87 22:42:06 -1193.493085 0.0013 MDMin: 88 22:42:07 -1193.493085 0.0013 MDMin: 89 22:42:07 -1193.493086 0.0013 MDMin: 90 22:42:08 -1193.493086 0.0012 MDMin: 91 22:42:09 -1193.493086 0.0012 MDMin: 92 22:42:09 -1193.493087 0.0012 MDMin: 93 22:42:10 -1193.493087 0.0011 MDMin: 94 22:42:10 -1193.493087 0.0011 MDMin: 95 22:42:11 -1193.493087 0.0011 MDMin: 96 22:42:11 -1193.493087 0.0010 MDMin: 97 22:42:12 -1193.493088 0.0010 MDMin: 98 22:42:12 -1193.493088 0.0010 MDMin: 99 22:42:13 -1193.493088 0.0010 MDMin: 100 22:42:13 -1193.493089 0.0010 Optimization terminated successfully. Current function value: 1193.492580 Iterations: 15 Function evaluations: 30 Formation Energy: 1.06727312295 Migration Energy: 0.0575533495858 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.0609640363391577, 1.084677347972729] [6, 0.05880928085673531, 1.0729267597869239] [7, 0.05755334958575986, 1.06727312295493] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.0609640363391577, 0.05880928085673531] Fitting Results: (array([0.05584945, 0.63932306]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.05880928085673531, 0.05755334958575986] Fitting Results: (array([0.05541728, 0.73267272]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.0609640363391577, 0.05880928085673531, 0.05755334958575986] Fitting Results: (array([0.05565571, 0.6664191 ]), array([7.24439812e-09]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.084677347972729, 1.0729267597869239] Fitting Results: (array([1.05678584, 3.48643825]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.0729267597869239, 1.06727312295493] Fitting Results: (array([1.05765749, 3.29816256]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.084677347972729, 1.0729267597869239, 1.06727312295493] Fitting Results: (array([1.0571766, 3.4317886]), array([2.94689888e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.05541727750284099, 0.00025138622059424175] Vacancy Formation Energy: [1.0576574886579957, 0.00048417812669577045] FIRE Uncertainty: 5.6335117506e-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" 0.05541727750284099 "source-unit" "eV" "source-std-uncert-value" 0.00025138622059424175 } "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" [ "bcc" ] } "host-a" { "source-value" 5.03446114063 "source-unit" "angstrom" } "host-b" { "source-value" 5.03446114063 "source-unit" "angstrom" } "host-c" { "source-value" 5.03446114063 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ba" ] } } { "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" 1.0576574886579957 "source-unit" "eV" "source-std-uncert-value" 0.00048417812669577045 } "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" [ "bcc" ] } "host-a" { "source-value" 5.03446114063 "source-unit" "angstrom" } "host-b" { "source-value" 5.03446114063 "source-unit" "angstrom" } "host-c" { "source-value" 5.03446114063 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ba" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.4879340336218583 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.03446114063 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.03446114063 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.03446114063 "source-unit" "angstrom" } 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