# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/35a2b536-9929-4839-a971-9fafacb5c485/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 LiNO3 / R-3c (167) / materials id 8180](https://mdr.nims.go.jp/datasets/8936628e-adf5-499a-b607-69b2bc9224da) ## 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: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.980591370000000, 0.519408630000001, 0.250000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.519408630000000, 0.250000000000001, 0.980591370000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.213870891831567, 0.123478417139555, 0.067415332541168 ] # a* - [ -0.213870891831567, 0.123478417139555, 0.067415332541168 ] # b* - [ -0.000000000000000, -0.246956834279110, 0.067415332541168 ] # c*unit_cell: lattice: - [ 4.675718100000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.337859050000000, 4.049290650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.833420860000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 2 - symbol: N # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083333330000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416666670000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583333330000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916666670000000 ] mass: 14.006700 reduced_to: 8 - 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symbol: O # 22 coordinates: [ 0.666666670000000, 0.063924700000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.397258030000000, 0.333333330000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.936075300000000, 0.602741970000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.269408630000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 26 coordinates: [ 0.269408630000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 27 coordinates: [ 0.730591370000000, 0.730591370000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 28 coordinates: [ 0.333333330000000, 0.397258030000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 29 coordinates: [ 0.063924700000000, 0.666666670000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 30 coordinates: [ 0.602741970000000, 0.936075300000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 9.351436200000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.675718100000000, 8.098581299999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.833420860000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 5 - symbol: N # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.083333330000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.083333330000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.083333330000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.083333330000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.416666670000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.416666670000000 ] mass: 14.006700 reduced_to: 25 - 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symbol: O # 80 coordinates: [ 0.801370985000000, 0.833333335000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.031962350000000, 0.198629015000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.531962350000000, 0.198629015000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.031962350000000, 0.698629015000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.531962350000000, 0.698629015000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.333333335000000, 0.031962350000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.833333335000000, 0.031962350000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.333333335000000, 0.531962350000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.833333335000000, 0.531962350000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.198629015000000, 0.166666665000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.698629015000000, 0.166666665000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.198629015000000, 0.666666665000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.698629015000000, 0.666666665000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.468037650000000, 0.301370985000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.968037650000000, 0.301370985000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.468037650000000, 0.801370985000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.968037650000000, 0.801370985000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.134704315000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.134704315000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 99 coordinates: [ 0.000000000000000, 0.634704315000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 100 coordinates: [ 0.500000000000000, 0.634704315000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 101 coordinates: [ 0.134704315000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 102 coordinates: [ 0.634704315000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 103 coordinates: [ 0.134704315000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 104 coordinates: [ 0.634704315000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 105 coordinates: [ 0.365295685000000, 0.365295685000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 106 coordinates: [ 0.865295685000000, 0.365295685000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 107 coordinates: [ 0.365295685000000, 0.865295685000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 108 coordinates: [ 0.865295685000000, 0.865295685000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 109 coordinates: [ 0.166666665000000, 0.198629015000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 110 coordinates: [ 0.666666665000000, 0.198629015000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 111 coordinates: [ 0.166666665000000, 0.698629015000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 112 coordinates: [ 0.666666665000000, 0.698629015000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 113 coordinates: [ 0.031962350000000, 0.333333335000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 114 coordinates: [ 0.531962350000000, 0.333333335000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 115 coordinates: [ 0.031962350000000, 0.833333335000000, 0.916666670000000 ] mass: 15.999400 reduced_to: 65 - 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