# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/079ce60a-8768-4389-9cd9-edf9dd20bcbb/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 LiH6ClO7 / P6_3mc (186) / materials id 23797](https://mdr.nims.go.jp/datasets/a304d205-51bc-4d93-9b00-86fbbe7923bc) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.529058540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.764529280000000, 6.520355970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.458471300000000 ] # c points: - symbol: H # 1 coordinates: [ 0.062577340000000, 0.334374720000000, 0.038427240000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.937422660000000, 0.271797370000000, 0.538427240000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.665625280000000, 0.728202630000000, 0.038427240000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.271797370000000, 0.937422660000000, 0.038427240000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.728202630000000, 0.062577340000000, 0.538427240000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.937422660000000, 0.665625280000000, 0.538427240000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.334374720000000, 0.271797370000000, 0.538427240000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.062577340000000, 0.728202630000000, 0.038427240000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.334374720000000, 0.062577340000000, 0.538427240000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.728202630000000, 0.665625280000000, 0.538427240000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.271797370000000, 0.334374720000000, 0.038427240000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.665625280000000, 0.937422660000000, 0.038427240000000 ] mass: 1.007940 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.780103660000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.280103660000000 ] mass: 6.941000 - symbol: O # 15 coordinates: [ 0.122187160000000, 0.244374360000000, 0.029687340000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.438474490000000, 0.876949010000000, 0.583536620000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.244374360000000, 0.122187160000000, 0.529687340000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.122187160000000, 0.877812840000000, 0.029687340000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.877812840000000, 0.122187160000000, 0.529687340000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.438474490000000, 0.561525510000000, 0.583536620000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.876949010000000, 0.438474490000000, 0.083536620000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.561525510000000, 0.123050990000000, 0.083536620000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.877812840000000, 0.755625640000000, 0.529687340000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.123050990000000, 0.561525510000000, 0.583536620000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.561525510000000, 0.438474490000000, 0.083536620000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.226696700000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.726696700000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.755625640000000, 0.877812840000000, 0.029687340000000 ] mass: 15.999400 - symbol: Cl # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.991364340000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.491364340000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.132818730879465, 0.076682930138887, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.153365859870378, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.183201476208183 ] # c*unit_cell: lattice: - [ 7.529058540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.764529280000000, 6.520355970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.458471300000000 ] # c points: - symbol: H # 1 coordinates: [ 0.062577340000000, 0.334374720000000, 0.038427240000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.937422660000000, 0.271797370000000, 0.538427240000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.665625280000000, 0.728202630000000, 0.038427240000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.271797370000000, 0.937422660000000, 0.038427240000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.728202630000000, 0.062577340000000, 0.538427240000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.937422660000000, 0.665625280000000, 0.538427240000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.334374720000000, 0.271797370000000, 0.538427240000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.062577340000000, 0.728202630000000, 0.038427240000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.334374720000000, 0.062577340000000, 0.538427240000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.728202630000000, 0.665625280000000, 0.538427240000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.271797370000000, 0.334374720000000, 0.038427240000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.665625280000000, 0.937422660000000, 0.038427240000000 ] mass: 1.007940 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.780103660000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.280103660000000 ] mass: 6.941000 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.122187160000000, 0.244374360000000, 0.029687340000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.438474490000000, 0.876949010000000, 0.583536620000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.244374360000000, 0.122187160000000, 0.529687340000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.122187160000000, 0.877812840000000, 0.029687340000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.877812840000000, 0.122187160000000, 0.529687340000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.438474490000000, 0.561525510000000, 0.583536620000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.876949010000000, 0.438474490000000, 0.083536620000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.561525510000000, 0.123050990000000, 0.083536620000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.877812840000000, 0.755625640000000, 0.529687340000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.123050990000000, 0.561525510000000, 0.583536620000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.561525510000000, 0.438474490000000, 0.083536620000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.226696700000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.726696700000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.755625640000000, 0.877812840000000, 0.029687340000000 ] mass: 15.999400 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.991364340000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.491364340000000 ] mass: 35.453000 reduced_to: 30supercell: lattice: - [ 7.529058540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.764529280000000, 6.520355970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.916942600000000 ] # c points: - symbol: H # 1 coordinates: [ 0.062577340000000, 0.334374720000000, 0.019213620000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.062577340000000, 0.334374720000000, 0.519213620000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.937422660000000, 0.271797370000000, 0.269213620000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.937422660000000, 0.271797370000000, 0.769213620000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 5 coordinates: [ 0.665625280000000, 0.728202630000000, 0.019213620000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.665625280000000, 0.728202630000000, 0.519213620000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 7 coordinates: [ 0.271797370000000, 0.937422660000000, 0.019213620000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.271797370000000, 0.937422660000000, 0.519213620000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 9 coordinates: [ 0.728202630000000, 0.062577340000000, 0.269213620000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.728202630000000, 0.062577340000000, 0.769213620000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.937422660000000, 0.665625280000000, 0.269213620000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.937422660000000, 0.665625280000000, 0.769213620000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 13 coordinates: [ 0.334374720000000, 0.271797370000000, 0.269213620000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.334374720000000, 0.271797370000000, 0.769213620000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.062577340000000, 0.728202630000000, 0.019213620000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.062577340000000, 0.728202630000000, 0.519213620000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 17 coordinates: [ 0.334374720000000, 0.062577340000000, 0.269213620000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.334374720000000, 0.062577340000000, 0.769213620000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.728202630000000, 0.665625280000000, 0.269213620000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.728202630000000, 0.665625280000000, 0.769213620000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 21 coordinates: [ 0.271797370000000, 0.334374720000000, 0.019213620000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.271797370000000, 0.334374720000000, 0.519213620000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.665625280000000, 0.937422660000000, 0.019213620000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.665625280000000, 0.937422660000000, 0.519213620000000 ] mass: 1.007940 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.390051830000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.890051830000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.140051830000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.640051830000000 ] mass: 6.941000 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.122187160000000, 0.244374360000000, 0.014843670000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.122187160000000, 0.244374360000000, 0.514843670000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.438474490000000, 0.876949010000000, 0.291768310000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.438474490000000, 0.876949010000000, 0.791768310000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.244374360000000, 0.122187160000000, 0.264843670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.244374360000000, 0.122187160000000, 0.764843670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.122187160000000, 0.877812840000000, 0.014843670000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.122187160000000, 0.877812840000000, 0.514843670000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.877812840000000, 0.122187160000000, 0.264843670000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.877812840000000, 0.122187160000000, 0.764843670000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.438474490000000, 0.561525510000000, 0.291768310000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.438474490000000, 0.561525510000000, 0.791768310000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.876949010000000, 0.438474490000000, 0.041768310000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.876949010000000, 0.438474490000000, 0.541768310000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.561525510000000, 0.123050990000000, 0.041768310000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.561525510000000, 0.123050990000000, 0.541768310000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.877812840000000, 0.755625640000000, 0.264843670000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.877812840000000, 0.755625640000000, 0.764843670000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.123050990000000, 0.561525510000000, 0.291768310000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.123050990000000, 0.561525510000000, 0.791768310000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.561525510000000, 0.438474490000000, 0.041768310000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.561525510000000, 0.438474490000000, 0.541768310000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.113348350000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.613348350000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.363348350000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.863348350000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.755625640000000, 0.877812840000000, 0.014843670000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.755625640000000, 0.877812840000000, 0.514843670000000 ] mass: 15.999400 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.495682170000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.666666670000000, 0.333333330000000, 0.995682170000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.333333330000000, 0.666666670000000, 0.245682170000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 60 coordinates: [ 0.333333330000000, 0.666666670000000, 0.745682170000000 ] mass: 35.453000 reduced_to: 59born_effective_charge:- # 1 (H) - [ 0.862402220000000, -0.169572020000000, -0.043745020000000 ] - [ -0.049044150000000, 0.340173400000000, 0.004423620000000 ] - [ 0.050667280000000, 0.037200810000000, 0.432658280000000 ]- # 2 (H) - [ 0.376067026041054, 0.231741604210307, 0.018041542640639 ] - [ 0.111213734172047, 0.826508593958946, 0.040096108625071 ] - [ -0.057550486452676, -0.025278746722424, 0.432658280000000 ]- # 3 (H) - [ 0.376067026751879, -0.231741604210307, 0.018041542640639 ] - [ -0.111213735553694, 0.826508593248121, -0.040096108569732 ] - [ -0.057550486530214, 0.025278746722424, 0.432658280000000 ]- # 4 (H) - [ 0.565394183525394, 0.220521820587240, 0.025703477359361 ] - [ 0.341049688745334, 0.637181436474606, 0.035672488569732 ] - [ 0.006883206530214, -0.062479556722424, 0.432658280000000 ]- # 5 (H) - [ 0.565394183525394, 0.220521820587240, -0.025703477359361 ] - [ 0.341049688745334, 0.637181436474606, -0.035672488569732 ] - [ -0.006883206530214, 0.062479556722424, 0.432658280000000 ]- # 6 (H) - [ 0.862402220000000, -0.169572020000000, 0.043745020000000 ] - [ -0.049044150000000, 0.340173400000000, -0.004423620000000 ] - [ -0.050667280000000, -0.037200810000000, 0.432658280000000 ]- # 7 (H) - [ 0.376067026751879, -0.231741604210307, -0.018041542640639 ] - [ -0.111213735553694, 0.826508593248121, 0.040096108569732 ] - [ 0.057550486530214, -0.025278746722424, 0.432658280000000 ]- # 8 (H) - [ 0.376067026041054, 0.231741604210307, -0.018041542640639 ] - [ 0.111213734172047, 0.826508593958946, -0.040096108625071 ] - [ 0.057550486452676, 0.025278746722424, 0.432658280000000 ]- # 9 (H) - [ 0.565394184201804, -0.220521820587240, 0.025703477359361 ] - [ -0.341049688965528, 0.637181435798196, -0.035672488490891 ] - [ 0.006883206338569, 0.062479556722424, 0.432658280000000 ]- # 10 (H) - [ 0.862402219479869, 0.169572020000000, -0.043745020000000 ] - [ 0.049044151601841, 0.340173400520131, -0.004423620134180 ] - [ 0.050667280114107, -0.037200810000000, 0.432658280000000 ]- # 11 (H) - [ 0.862402219479869, 0.169572020000000, 0.043745020000000 ] - [ 0.049044151601841, 0.340173400520131, 0.004423620134180 ] - [ -0.050667280114107, 0.037200810000000, 0.432658280000000 ]- # 12 (H) - [ 0.565394184201804, -0.220521820587240, -0.025703477359361 ] - [ -0.341049688965528, 0.637181435798196, 0.035672488490891 ] - [ -0.006883206338569, -0.062479556722424, 0.432658280000000 ]- # 13 (Li) - [ 1.028257170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.028257170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.106961030000000 ]- # 14 (Li) - [ 1.028257170000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.028257170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.106961030000000 ]- # 15 (O) - [ -1.175805990000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.764739360000000, 0.005895330000000 ] - [ 0.000000000000000, -0.037453830000000, -0.942790580000000 ]- # 16 (O) - [ -0.867451820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.078099990000000, -0.380567970000000 ] - [ 0.000000000000000, -0.335915590000000, -0.786409500000000 ]- # 17 (O) - [ -0.867506017500000, 0.177997071853581, 0.005105505549784 ] - [ 0.177997072374477, -1.073039332500000, 0.002947665007830 ] - 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