# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ceed49c-56d9-4f7c-a2d7-bbae884a86ea/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for LiHoO2 / P2_1/c (14) / materials id 12645](https://mdr.nims.go.jp/datasets/3b4f05a1-4cc2-4017-a8f2-e998064afa06) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.093574520000000, 0.000000000000000, 0.021736750000000 ] # a - [ 0.000000000000000, 6.089067040000000, 0.000000000000000 ] # b - [ -3.022590040000000, 0.000000000000000, 5.383844040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.710856230000000, 0.653352580000000, 0.939745390000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.289143770000000, 0.153352580000000, 0.560254610000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.289143770000000, 0.346647420000000, 0.060254610000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.710856230000000, 0.846647420000000, 0.439745390000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.545118070000000, 0.390366380000000, 0.735533500000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.009601590000000, 0.170032550000000, 0.842077480000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.454881930000000, 0.890366380000000, 0.764466500000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.454881930000000, 0.609633620000000, 0.264466500000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.990398410000000, 0.829967450000000, 0.157922520000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.990398410000000, 0.670032550000000, 0.657922520000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.009601590000000, 0.329967450000000, 0.342077480000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.545118070000000, 0.109633620000000, 0.235533500000000 ] mass: 15.999400 - symbol: Ho # 13 coordinates: [ 0.765306750000000, 0.130140750000000, 0.020238570000000 ] mass: 164.930320 - symbol: Ho # 14 coordinates: [ 0.765306750000000, 0.369859250000000, 0.520238570000000 ] mass: 164.930320 - symbol: Ho # 15 coordinates: [ 0.234693250000000, 0.869859250000000, 0.979761430000000 ] mass: 164.930320 - symbol: Ho # 16 coordinates: [ 0.234693250000000, 0.630140750000000, 0.479761430000000 ] mass: 164.930320 reciprocal_lattice: # without 2pi - [ 0.163779294074754, 0.000000000000000, 0.091948737621416 ] # a* - [ 0.000000000000000, 0.164228771572205, 0.000000000000000 ] # b* - [ -0.000661243071684, 0.000000000000000, 0.185369658902212 ] # c*unit_cell: lattice: - [ 6.093574520000000, 0.000000000000000, 0.021736750000000 ] # a - [ 0.000000000000000, 6.089067040000000, 0.000000000000000 ] # b - [ -3.022590040000000, 0.000000000000000, 5.383844040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.710856230000000, 0.653352580000000, 0.939745390000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.289143770000000, 0.153352580000000, 0.560254610000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.289143770000000, 0.346647420000000, 0.060254610000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.710856230000000, 0.846647420000000, 0.439745390000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.545118070000000, 0.390366380000000, 0.735533500000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.009601590000000, 0.170032550000000, 0.842077480000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.454881930000000, 0.890366380000000, 0.764466500000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.454881930000000, 0.609633620000000, 0.264466500000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.990398410000000, 0.829967450000000, 0.157922520000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.990398410000000, 0.670032550000000, 0.657922520000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.009601590000000, 0.329967450000000, 0.342077480000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.545118070000000, 0.109633620000000, 0.235533500000000 ] mass: 15.999400 reduced_to: 12 - symbol: Ho # 13 coordinates: [ 0.765306750000000, 0.130140750000000, 0.020238570000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 14 coordinates: [ 0.765306750000000, 0.369859250000000, 0.520238570000000 ] mass: 164.930320 reduced_to: 14 - symbol: Ho # 15 coordinates: [ 0.234693250000000, 0.869859250000000, 0.979761430000000 ] mass: 164.930320 reduced_to: 15 - symbol: Ho # 16 coordinates: [ 0.234693250000000, 0.630140750000000, 0.479761430000000 ] mass: 164.930320 reduced_to: 16supercell: lattice: - [ 12.187149040000000, 0.000000000000000, 0.043473500000000 ] # a - [ 0.000000000000000, 12.178134080000000, 0.000000000000000 ] # b - [ -6.045180080000000, 0.000000000000000, 10.767688079999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.355428115000000, 0.326676290000000, 0.469872695000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.855428115000000, 0.326676290000000, 0.469872695000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.355428115000000, 0.826676290000000, 0.469872695000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.855428115000000, 0.826676290000000, 0.469872695000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.355428115000000, 0.326676290000000, 0.969872695000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.855428115000000, 0.326676290000000, 0.969872695000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.355428115000000, 0.826676290000000, 0.969872695000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.855428115000000, 0.826676290000000, 0.969872695000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.144571885000000, 0.076676290000000, 0.280127305000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.644571885000000, 0.076676290000000, 0.280127305000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.144571885000000, 0.576676290000000, 0.280127305000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.644571885000000, 0.576676290000000, 0.280127305000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.144571885000000, 0.076676290000000, 0.780127305000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.644571885000000, 0.076676290000000, 0.780127305000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.144571885000000, 0.576676290000000, 0.780127305000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.644571885000000, 0.576676290000000, 0.780127305000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.144571885000000, 0.173323710000000, 0.030127305000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.644571885000000, 0.173323710000000, 0.030127305000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.144571885000000, 0.673323710000000, 0.030127305000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.644571885000000, 0.673323710000000, 0.030127305000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.144571885000000, 0.173323710000000, 0.530127305000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.644571885000000, 0.173323710000000, 0.530127305000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.144571885000000, 0.673323710000000, 0.530127305000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.644571885000000, 0.673323710000000, 0.530127305000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.355428115000000, 0.423323710000000, 0.219872695000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.855428115000000, 0.423323710000000, 0.219872695000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.355428115000000, 0.923323710000000, 0.219872695000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.855428115000000, 0.923323710000000, 0.219872695000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.355428115000000, 0.423323710000000, 0.719872695000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.855428115000000, 0.423323710000000, 0.719872695000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.355428115000000, 0.923323710000000, 0.719872695000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.855428115000000, 0.923323710000000, 0.719872695000000 ] mass: 6.941000 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.272559035000000, 0.195183190000000, 0.367766750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.772559035000000, 0.195183190000000, 0.367766750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.272559035000000, 0.695183190000000, 0.367766750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.772559035000000, 0.695183190000000, 0.367766750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.272559035000000, 0.195183190000000, 0.867766750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.772559035000000, 0.195183190000000, 0.867766750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.272559035000000, 0.695183190000000, 0.867766750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.772559035000000, 0.695183190000000, 0.867766750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.004800795000000, 0.085016275000000, 0.421038740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.504800795000000, 0.085016275000000, 0.421038740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.004800795000000, 0.585016275000000, 0.421038740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.504800795000000, 0.585016275000000, 0.421038740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.004800795000000, 0.085016275000000, 0.921038740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.504800795000000, 0.085016275000000, 0.921038740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.004800795000000, 0.585016275000000, 0.921038740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.504800795000000, 0.585016275000000, 0.921038740000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.227440965000000, 0.445183190000000, 0.382233250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.727440965000000, 0.445183190000000, 0.382233250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.227440965000000, 0.945183190000000, 0.382233250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.727440965000000, 0.945183190000000, 0.382233250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.227440965000000, 0.445183190000000, 0.882233250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.727440965000000, 0.445183190000000, 0.882233250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.227440965000000, 0.945183190000000, 0.882233250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.727440965000000, 0.945183190000000, 0.882233250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.227440965000000, 0.304816810000000, 0.132233250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.727440965000000, 0.304816810000000, 0.132233250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.227440965000000, 0.804816810000000, 0.132233250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.727440965000000, 0.804816810000000, 0.132233250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.227440965000000, 0.304816810000000, 0.632233250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.727440965000000, 0.304816810000000, 0.632233250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.227440965000000, 0.804816810000000, 0.632233250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.727440965000000, 0.804816810000000, 0.632233250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.495199205000000, 0.414983725000000, 0.078961260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.995199205000000, 0.414983725000000, 0.078961260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.495199205000000, 0.914983725000000, 0.078961260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.995199205000000, 0.914983725000000, 0.078961260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.495199205000000, 0.414983725000000, 0.578961260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.995199205000000, 0.414983725000000, 0.578961260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.495199205000000, 0.914983725000000, 0.578961260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.995199205000000, 0.914983725000000, 0.578961260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.495199205000000, 0.335016275000000, 0.328961260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.995199205000000, 0.335016275000000, 0.328961260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.495199205000000, 0.835016275000000, 0.328961260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.995199205000000, 0.835016275000000, 0.328961260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.495199205000000, 0.335016275000000, 0.828961260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.995199205000000, 0.335016275000000, 0.828961260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.495199205000000, 0.835016275000000, 0.828961260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.995199205000000, 0.835016275000000, 0.828961260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.004800795000000, 0.164983725000000, 0.171038740000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.504800795000000, 0.164983725000000, 0.171038740000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.004800795000000, 0.664983725000000, 0.171038740000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.504800795000000, 0.664983725000000, 0.171038740000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.004800795000000, 0.164983725000000, 0.671038740000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.504800795000000, 0.164983725000000, 0.671038740000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.004800795000000, 0.664983725000000, 0.671038740000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.504800795000000, 0.664983725000000, 0.671038740000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.272559035000000, 0.054816810000000, 0.117766750000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.772559035000000, 0.054816810000000, 0.117766750000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.272559035000000, 0.554816810000000, 0.117766750000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.772559035000000, 0.554816810000000, 0.117766750000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.272559035000000, 0.054816810000000, 0.617766750000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.772559035000000, 0.054816810000000, 0.617766750000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.272559035000000, 0.554816810000000, 0.617766750000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.772559035000000, 0.554816810000000, 0.617766750000000 ] mass: 15.999400 reduced_to: 89 - symbol: Ho # 97 coordinates: [ 0.382653375000000, 0.065070375000000, 0.010119285000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 98 coordinates: [ 0.882653375000000, 0.065070375000000, 0.010119285000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 99 coordinates: [ 0.382653375000000, 0.565070375000000, 0.010119285000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 100 coordinates: [ 0.882653375000000, 0.565070375000000, 0.010119285000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 101 coordinates: [ 0.382653375000000, 0.065070375000000, 0.510119285000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 102 coordinates: [ 0.882653375000000, 0.065070375000000, 0.510119285000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 103 coordinates: [ 0.382653375000000, 0.565070375000000, 0.510119285000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 104 coordinates: [ 0.882653375000000, 0.565070375000000, 0.510119285000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 105 coordinates: [ 0.382653375000000, 0.184929625000000, 0.260119285000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 106 coordinates: [ 0.882653375000000, 0.184929625000000, 0.260119285000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 107 coordinates: [ 0.382653375000000, 0.684929625000000, 0.260119285000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 108 coordinates: [ 0.882653375000000, 0.684929625000000, 0.260119285000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 109 coordinates: [ 0.382653375000000, 0.184929625000000, 0.760119285000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 110 coordinates: [ 0.882653375000000, 0.184929625000000, 0.760119285000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 111 coordinates: [ 0.382653375000000, 0.684929625000000, 0.760119285000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 112 coordinates: [ 0.882653375000000, 0.684929625000000, 0.760119285000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 113 coordinates: [ 0.117346625000000, 0.434929625000000, 0.489880715000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 114 coordinates: [ 0.617346625000000, 0.434929625000000, 0.489880715000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 115 coordinates: [ 0.117346625000000, 0.934929625000000, 0.489880715000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 116 coordinates: [ 0.617346625000000, 0.934929625000000, 0.489880715000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 117 coordinates: [ 0.117346625000000, 0.434929625000000, 0.989880715000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 118 coordinates: [ 0.617346625000000, 0.434929625000000, 0.989880715000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 119 coordinates: [ 0.117346625000000, 0.934929625000000, 0.989880715000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 120 coordinates: [ 0.617346625000000, 0.934929625000000, 0.989880715000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 121 coordinates: [ 0.117346625000000, 0.315070375000000, 0.239880715000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 122 coordinates: [ 0.617346625000000, 0.315070375000000, 0.239880715000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 123 coordinates: [ 0.117346625000000, 0.815070375000000, 0.239880715000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 124 coordinates: [ 0.617346625000000, 0.815070375000000, 0.239880715000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 125 coordinates: [ 0.117346625000000, 0.315070375000000, 0.739880715000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 126 coordinates: [ 0.617346625000000, 0.315070375000000, 0.739880715000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 127 coordinates: [ 0.117346625000000, 0.815070375000000, 0.739880715000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 128 coordinates: [ 0.617346625000000, 0.815070375000000, 0.739880715000000 ] mass: 164.930320 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 1.019062020000000, -0.013227120000000, 0.033361950000000 ] - [ -0.007155590000000, 1.039842130000000, 0.066354830000000 ] - [ 0.034058540000000, 0.054126290000000, 1.011508480000000 ]- # 2 (Li) - [ 1.019062020000000, 0.013227120000000, 0.033361950000000 ] - [ 0.007155590000000, 1.039842130000000, -0.066354830000000 ] - [ 0.034058540000000, -0.054126290000000, 1.011508480000000 ]- # 3 (Li) - [ 1.019062020000000, -0.013227120000000, 0.033361950000000 ] - [ -0.007155590000000, 1.039842130000000, 0.066354830000000 ] - [ 0.034058540000000, 0.054126290000000, 1.011508480000000 ]- # 4 (Li) - [ 1.019062020000000, 0.013227120000000, 0.033361950000000 ] - [ 0.007155590000000, 1.039842130000000, -0.066354830000000 ] - [ 0.034058540000000, -0.054126290000000, 1.011508480000000 ]- # 5 (O) - [ -2.283494960000000, 0.366764010000000, -0.077480190000000 ] - [ 0.376077500000000, -2.283171160000000, 0.743537670000000 ] - [ -0.072847630000000, 0.672347820000000, -2.358137210000000 ]- # 6 (O) - [ -2.359351850000000, 0.412189970000000, -0.036512750000000 ] - [ 0.414919870000000, -2.401718990000000, 0.761824990000000 ] - [ -0.015666090000000, 0.863233080000000, -2.317505770000000 ]- # 7 (O) - [ -2.283494960000000, -0.366764010000000, -0.077480190000000 ] - [ -0.376077500000000, -2.283171160000000, -0.743537670000000 ] - 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[ -0.072847630000000, -0.672347820000000, -2.358137210000000 ]- # 13 (Ho) - [ 3.623784790000000, -0.052662690000000, 0.080630990000000 ] - [ 0.024623660000000, 3.645048020000000, 0.162911450000000 ] - [ 0.054455180000000, -0.108266420000000, 3.664134500000000 ]- # 14 (Ho) - [ 3.623784790000000, 0.052662690000000, 0.080630990000000 ] - [ -0.024623660000000, 3.645048020000000, -0.162911450000000 ] - [ 0.054455180000000, 0.108266420000000, 3.664134500000000 ]- # 15 (Ho) - [ 3.623784790000000, -0.052662690000000, 0.080630990000000 ] - [ 0.024623660000000, 3.645048020000000, 0.162911450000000 ] - [ 0.054455180000000, -0.108266420000000, 3.664134500000000 ]- # 16 (Ho) - [ 3.623784790000000, 0.052662690000000, 0.080630990000000 ] - [ -0.024623660000000, 3.645048020000000, -0.162911450000000 ] - [ 0.054455180000000, 0.108266420000000, 3.664134500000000 ]dielectric_constant: - [ 3.815765280000000, 0.000000000000000, -0.045222060000000 ] - [ 0.000000000000000, 3.728480740000000, 0.000000000000000 ] - 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