Mercurial > repos > muon-spectroscopy-computational-project > pm_muairss_read
comparison test-data/Si_uep_min_cluster_2.cell @ 4:40071ff77285 draft default tip
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_muairss_read commit 70a4d37ecdf5d586703cfc509922311e95d3205c
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Tue, 18 Jul 2023 13:26:40 +0000 |
| parents | |
| children |
comparison
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| 3:276a25ab05f2 | 4:40071ff77285 |
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| 1 ####################################################### | |
| 2 #CASTEP cell file: Si_clusters/uep/Si_uep_min_cluster_2.cell | |
| 3 #Created using the Atomic Simulation Environment (ASE)# | |
| 4 ####################################################### | |
| 5 | |
| 6 %BLOCK LATTICE_CART | |
| 7 10.950902 0.000000 0.000000 | |
| 8 0.000000 10.950902 -0.000000 | |
| 9 0.000000 -0.000000 10.950902 | |
| 10 %ENDBLOCK LATTICE_CART | |
| 11 | |
| 12 %BLOCK POSITIONS_ABS | |
| 13 Si 0.000000 0.000000 0.000000 | |
| 14 Si 4.106588 4.106588 1.368863 | |
| 15 Si 2.737726 0.000000 2.737726 | |
| 16 Si 4.106588 1.368863 4.106588 | |
| 17 Si 0.000000 2.737726 2.737726 | |
| 18 Si 1.368863 1.368863 1.368863 | |
| 19 Si 1.368863 4.106588 4.106588 | |
| 20 Si 2.737726 2.737726 0.000000 | |
| 21 Si 0.000000 0.000000 5.475451 | |
| 22 Si 4.106588 4.106588 6.844314 | |
| 23 Si 2.737726 0.000000 8.213177 | |
| 24 Si 4.106588 1.368863 9.582039 | |
| 25 Si 0.000000 2.737726 8.213177 | |
| 26 Si 1.368863 1.368863 6.844314 | |
| 27 Si 1.368863 4.106588 9.582039 | |
| 28 Si 2.737726 2.737726 5.475451 | |
| 29 Si 0.000000 5.475451 0.000000 | |
| 30 Si 4.106588 9.582039 1.368863 | |
| 31 Si 2.737726 5.475451 2.737726 | |
| 32 Si 4.106588 6.844314 4.106588 | |
| 33 Si 0.000000 8.213177 2.737726 | |
| 34 Si 1.368863 6.844314 1.368863 | |
| 35 Si 1.368863 9.582039 4.106588 | |
| 36 Si 2.737726 8.213177 0.000000 | |
| 37 Si 0.000000 5.475451 5.475451 | |
| 38 Si 4.106588 9.582039 6.844314 | |
| 39 Si 2.737726 5.475451 8.213177 | |
| 40 Si 4.106588 6.844314 9.582039 | |
| 41 Si 0.000000 8.213177 8.213177 | |
| 42 Si 1.368863 6.844314 6.844314 | |
| 43 Si 1.368863 9.582039 9.582039 | |
| 44 Si 2.737726 8.213177 5.475451 | |
| 45 Si 5.475451 0.000000 0.000000 | |
| 46 Si 9.582039 4.106588 1.368863 | |
| 47 Si 8.213177 0.000000 2.737726 | |
| 48 Si 9.582039 1.368863 4.106588 | |
| 49 Si 5.475451 2.737726 2.737726 | |
| 50 Si 6.844314 1.368863 1.368863 | |
| 51 Si 6.844314 4.106588 4.106588 | |
| 52 Si 8.213177 2.737726 0.000000 | |
| 53 Si 5.475451 0.000000 5.475451 | |
| 54 Si 9.582039 4.106588 6.844314 | |
| 55 Si 8.213177 0.000000 8.213177 | |
| 56 Si 9.582039 1.368863 9.582039 | |
| 57 Si 5.475451 2.737726 8.213177 | |
| 58 Si 6.844314 1.368863 6.844314 | |
| 59 Si 6.844314 4.106588 9.582039 | |
| 60 Si 8.213177 2.737726 5.475451 | |
| 61 Si 5.475451 5.475451 0.000000 | |
| 62 Si 9.582039 9.582039 1.368863 | |
| 63 Si 8.213177 5.475451 2.737726 | |
| 64 Si 9.582039 6.844314 4.106588 | |
| 65 Si 5.475451 8.213177 2.737726 | |
| 66 Si 6.844314 6.844314 1.368863 | |
| 67 Si 6.844314 9.582039 4.106588 | |
| 68 Si 8.213177 8.213177 0.000000 | |
| 69 Si 5.475451 5.475451 5.475451 | |
| 70 Si 9.582039 9.582039 6.844314 | |
| 71 Si 8.213177 5.475451 8.213177 | |
| 72 Si 9.582039 6.844314 9.582039 | |
| 73 Si 5.475451 8.213177 8.213177 | |
| 74 Si 6.844314 6.844314 6.844314 | |
| 75 Si 6.844314 9.582039 9.582039 | |
| 76 Si 8.213177 8.213177 5.475451 | |
| 77 H:nu 4.793737 3.419626 4.793651 | |
| 78 %ENDBLOCK POSITIONS_ABS | |
| 79 | |
| 80 %BLOCK SPECIES_GAMMA | |
| 81 radsectesla | |
| 82 H:nu 851615456.5978916 | |
| 83 %ENDBLOCK SPECIES_GAMMA | |
| 84 | |
| 85 %BLOCK SPECIES_MASS | |
| 86 AMU | |
| 87 H:nu 0.1134289259 | |
| 88 %ENDBLOCK SPECIES_MASS | |
| 89 | |
| 90 KPOINT_MP_GRID: 1 1 1 | |
| 91 FIX_ALL_CELL: True |