# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5c24b7e7-c6c6-447e-a999-6257e4dd4d57/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 NaLiCO3 / P-6 (174) / materials id 559533](https://mdr.nims.go.jp/datasets/c19326b9-a8c0-4fd9-9940-4cc07d9e92d1) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-6" number: 174 Hall_symbol: "P -6"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 14.342629240000001, 0.000000020000000, 0.000000000000000 ] # a - [ -7.171314620000000, 12.421081270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.284251310000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.761184170000000, 0.203767340000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.094206310000000, 0.880514070000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.471869750000000, 0.883004340000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.442583170000000, 0.238815830000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.796232660000000, 0.557416830000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.119485930000000, 0.213692220000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.116995660000000, 0.588865410000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.411134590000000, 0.528130250000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.786307780000000, 0.905793690000000, 0.500000000000000 ] mass: 22.989769 - symbol: Li # 10 coordinates: [ 0.917790630000000, 0.153248100000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.191856050000000, 0.437663560000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.564255340000000, 0.458149910000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.562336440000000, 0.754192470000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.893894570000000, 0.435744660000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.235457500000000, 0.082209370000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.541850090000000, 0.106105430000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.846751900000000, 0.764542500000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.245807530000000, 0.808143950000000, 0.000000000000000 ] mass: 6.941000 - symbol: C # 19 coordinates: [ 0.998533870000000, 0.346336700000000, 0.500000000000000 ] mass: 12.010700 - symbol: C # 20 coordinates: [ 0.674962630000000, 0.997115920000000, 0.000000000000000 ] mass: 12.010700 - symbol: C # 21 coordinates: [ 0.653663300000000, 0.652197160000000, 0.500000000000000 ] mass: 12.010700 - symbol: C # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 12.010700 - symbol: C # 23 coordinates: [ 0.347802840000000, 0.001466130000000, 0.500000000000000 ] mass: 12.010700 - symbol: C # 24 coordinates: [ 0.322153290000000, 0.325037370000000, 0.000000000000000 ] mass: 12.010700 - symbol: C # 25 coordinates: [ 0.002884080000000, 0.677846710000000, 0.000000000000000 ] mass: 12.010700 - symbol: C # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 12.010700 - symbol: C # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 - symbol: O # 28 coordinates: [ 0.767778100000000, 0.084746110000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.248372910000000, 0.676488340000000, 0.000000000000000 ] mass: 15.999400 - 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symbol: O # 50 coordinates: [ 0.100660970000000, 0.416444780000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.755774280000000, 0.722366220000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.754853010000000, 0.425748980000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.234365110000000, 0.330103130000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.095738040000000, 0.765634890000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.069722223342846, 0.040254144444339, 0.000000000000000 ] # a* - [ -0.000000000112264, 0.080508288888679, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.304483398379157 ] # c*unit_cell: lattice: - [ 14.342629240000001, 0.000000020000000, 0.000000000000000 ] # a - [ -7.171314620000000, 12.421081270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.284251310000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.761184170000000, 0.203767340000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.094206310000000, 0.880514070000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.471869750000000, 0.883004340000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.442583170000000, 0.238815830000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.796232660000000, 0.557416830000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.119485930000000, 0.213692220000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.116995660000000, 0.588865410000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.411134590000000, 0.528130250000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.786307780000000, 0.905793690000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.917790630000000, 0.153248100000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.191856050000000, 0.437663560000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.564255340000000, 0.458149910000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.562336440000000, 0.754192470000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.893894570000000, 0.435744660000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.235457500000000, 0.082209370000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.541850090000000, 0.106105430000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.846751900000000, 0.764542500000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.245807530000000, 0.808143950000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 18 - symbol: C # 19 coordinates: [ 0.998533870000000, 0.346336700000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 19 - 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symbol: O # 29 coordinates: [ 0.248372910000000, 0.676488340000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.008776260000000, 0.094170650000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.669896870000000, 0.904261960000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.587670620000000, 0.002449460000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.927665360000000, 0.377382580000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.449717240000000, 0.072334640000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.583555220000000, 0.684216180000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.966591970000000, 0.244225720000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.277633780000000, 0.033408030000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - 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symbol: O # 47 coordinates: [ 0.915253890000000, 0.683031980000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.315783820000000, 0.899339030000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.085394390000000, 0.991223740000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.100660970000000, 0.416444780000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.755774280000000, 0.722366220000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.754853010000000, 0.425748980000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.234365110000000, 0.330103130000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.095738040000000, 0.765634890000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 54supercell: lattice: - [ 14.342629240000001, 0.000000020000000, 0.000000000000000 ] # a - [ -7.171314620000000, 12.421081270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.568502620000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.761184170000000, 0.203767340000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.761184170000000, 0.203767340000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.094206310000000, 0.880514070000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.094206310000000, 0.880514070000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.471869750000000, 0.883004340000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.471869750000000, 0.883004340000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.442583170000000, 0.238815830000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.442583170000000, 0.238815830000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.796232660000000, 0.557416830000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.796232660000000, 0.557416830000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.119485930000000, 0.213692220000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.119485930000000, 0.213692220000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.116995660000000, 0.588865410000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.116995660000000, 0.588865410000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.411134590000000, 0.528130250000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.411134590000000, 0.528130250000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.786307780000000, 0.905793690000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.786307780000000, 0.905793690000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.917790630000000, 0.153248100000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.917790630000000, 0.153248100000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.191856050000000, 0.437663560000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.191856050000000, 0.437663560000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.564255340000000, 0.458149910000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.564255340000000, 0.458149910000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.562336440000000, 0.754192470000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.562336440000000, 0.754192470000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.893894570000000, 0.435744660000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.893894570000000, 0.435744660000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 29 coordinates: [ 0.235457500000000, 0.082209370000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.235457500000000, 0.082209370000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.541850090000000, 0.106105430000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.541850090000000, 0.106105430000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.846751900000000, 0.764542500000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.846751900000000, 0.764542500000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.245807530000000, 0.808143950000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.245807530000000, 0.808143950000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 35 - symbol: C # 37 coordinates: [ 0.998533870000000, 0.346336700000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.998533870000000, 0.346336700000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 39 coordinates: [ 0.674962630000000, 0.997115920000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 39 - symbol: C # 40 coordinates: [ 0.674962630000000, 0.997115920000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 39 - symbol: C # 41 coordinates: [ 0.653663300000000, 0.652197160000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 42 coordinates: [ 0.653663300000000, 0.652197160000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 43 - symbol: C # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 43 - symbol: C # 45 coordinates: [ 0.347802840000000, 0.001466130000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 46 coordinates: [ 0.347802840000000, 0.001466130000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 47 coordinates: [ 0.322153290000000, 0.325037370000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 47 - symbol: C # 48 coordinates: [ 0.322153290000000, 0.325037370000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 47 - symbol: C # 49 coordinates: [ 0.002884080000000, 0.677846710000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 50 coordinates: [ 0.002884080000000, 0.677846710000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 51 - symbol: C # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 51 - symbol: C # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 53 - 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