# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/feab156f-0175-4ac8-b2f7-4676de9eb85f/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 NaSb3O8 / P2_1/c (14) / materials id 753000](https://mdr.nims.go.jp/datasets/50c58d77-329e-4776-9aeb-1e5c5d0a1385) ## 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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.712531570000000, 0.000000000000000, -0.016111230000000 ] # a - [ 0.000000000000000, 4.826263050000000, 0.000000000000000 ] # b - 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symbol: O # 120 coordinates: [ 0.999462030000000, 0.764589500000000, 0.184581680000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 121 coordinates: [ 0.000537970000000, 0.264589500000000, 0.315418320000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.500537970000000, 0.264589500000000, 0.315418320000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.000537970000000, 0.597922833333333, 0.315418320000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.500537970000000, 0.597922833333333, 0.315418320000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.000537970000000, 0.931256166666667, 0.315418320000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.500537970000000, 0.931256166666667, 0.315418320000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.241411615000000, 0.241409713333333, 0.327222250000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 128 coordinates: [ 0.741411615000000, 0.241409713333333, 0.327222250000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 129 coordinates: [ 0.241411615000000, 0.574743046666667, 0.327222250000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 130 coordinates: [ 0.741411615000000, 0.574743046666667, 0.327222250000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 131 coordinates: [ 0.241411615000000, 0.908076380000000, 0.327222250000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 132 coordinates: [ 0.741411615000000, 0.908076380000000, 0.327222250000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 133 coordinates: [ 0.383403875000000, 0.117207710000000, 0.420382610000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 134 coordinates: [ 0.883403875000000, 0.117207710000000, 0.420382610000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 135 coordinates: [ 0.383403875000000, 0.450541043333333, 0.420382610000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 136 coordinates: [ 0.883403875000000, 0.450541043333333, 0.420382610000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 137 coordinates: [ 0.383403875000000, 0.783874376666667, 0.420382610000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 138 coordinates: [ 0.883403875000000, 0.783874376666667, 0.420382610000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 139 coordinates: [ 0.147936595000000, 0.069237266666667, 0.415777370000000 ] mass: 15.999400 reduced_to: 139 - symbol: O # 140 coordinates: [ 0.647936595000000, 0.069237266666667, 0.415777370000000 ] mass: 15.999400 reduced_to: 139 - symbol: O # 141 coordinates: [ 0.147936595000000, 0.402570600000000, 0.415777370000000 ] mass: 15.999400 reduced_to: 139 - symbol: O # 142 coordinates: [ 0.647936595000000, 0.402570600000000, 0.415777370000000 ] mass: 15.999400 reduced_to: 139 - symbol: O # 143 coordinates: [ 0.147936595000000, 0.735903933333333, 0.415777370000000 ] mass: 15.999400 reduced_to: 139 - symbol: O # 144 coordinates: [ 0.647936595000000, 0.735903933333333, 0.415777370000000 ] mass: 15.999400 reduced_to: 139born_effective_charge:- # 1 (Na) - [ 1.113403980000000, -0.073633520000000, 0.004444430000000 ] - [ -0.096132940000000, 1.108400260000000, -0.157840690000000 ] - [ -0.014263610000000, -0.068602520000000, 1.104596750000000 ]- # 2 (Na) - [ 1.113403980000000, 0.073633520000000, 0.004444430000000 ] - [ 0.096132940000000, 1.108400260000000, 0.157840690000000 ] - [ -0.014263610000000, 0.068602520000000, 1.104596750000000 ]- # 3 (Sb) - [ 3.860542030000000, 0.338685430000000, -0.167089450000000 ] - [ 1.349900500000000, 4.451540000000000, -0.730889650000000 ] - [ -0.317211130000000, 0.814519380000000, 6.181377010000000 ]- # 4 (Sb) - [ 5.373878790000000, -0.366143970000000, -0.203969850000000 ] - [ -0.133598730000000, 4.909731240000000, -0.602705760000000 ] - [ -0.102367810000000, 0.114592460000000, 4.386173680000000 ]- # 5 (Sb) - [ 5.373878790000000, 0.366143970000000, -0.203969850000000 ] - [ 0.133598730000000, 4.909731240000000, 0.602705760000000 ] - [ -0.102367810000000, -0.114592460000000, 4.386173680000000 ]- # 6 (Sb) - [ 3.860542030000000, -0.338685430000000, -0.167089450000000 ] - [ -1.349900500000000, 4.451540000000000, 0.730889650000000 ] - [ -0.317211130000000, -0.814519380000000, 6.181377010000000 ]- # 7 (Sb) - [ 5.373878790000000, 0.366143970000000, -0.203969850000000 ] - [ 0.133598730000000, 4.909731240000000, 0.602705760000000 ] - [ -0.102367810000000, -0.114592460000000, 4.386173680000000 ]- # 8 (Sb) - [ 5.373878790000000, -0.366143970000000, -0.203969850000000 ] - [ -0.133598730000000, 4.909731240000000, -0.602705760000000 ] - [ -0.102367810000000, 0.114592460000000, 4.386173680000000 ]- # 9 (O) - [ -1.521091240000000, -0.510024100000000, -0.459263230000000 ] - [ -0.545428450000000, -2.045894690000000, -0.736311520000000 ] - [ -0.281662230000000, -0.830003810000000, -2.253689550000000 ]- # 10 (O) - [ -1.746966380000000, 0.119733230000000, 0.600559530000000 ] - [ 0.087398840000000, -1.432147760000000, 0.107233070000000 ] - [ 0.426140310000000, 0.155753740000000, -2.194760810000000 ]- # 11 (O) - [ -2.019182690000000, 0.611709710000000, 0.170995620000000 ] - [ 0.598045720000000, -2.098868670000000, 0.662786420000000 ] - [ 0.250552730000000, 0.427271980000000, -2.255417910000000 ]- # 12 (O) - [ -2.573611480000000, -0.996594670000000, -0.026999560000000 ] - [ -0.983585010000000, -2.112790240000000, 0.000937180000000 ] - [ -0.126925620000000, -0.147185730000000, -1.325292280000000 ]- # 13 (O) - [ -2.573611480000000, 0.996594670000000, -0.026999560000000 ] - [ 0.983585010000000, -2.112790240000000, -0.000937180000000 ] - [ -0.126925620000000, 0.147185730000000, -1.325292280000000 ]- # 14 (O) - [ -2.019182690000000, -0.611709710000000, 0.170995620000000 ] - [ -0.598045720000000, -2.098868670000000, -0.662786420000000 ] - [ 0.250552730000000, -0.427271980000000, -2.255417910000000 ]- # 15 (O) - [ -1.746966380000000, -0.119733230000000, 0.600559530000000 ] - [ -0.087398840000000, -1.432147760000000, -0.107233070000000 ] - [ 0.426140310000000, -0.155753740000000, -2.194760810000000 ]- # 16 (O) - [ -1.521091240000000, 0.510024100000000, -0.459263230000000 ] - [ 0.545428450000000, -2.045894690000000, 0.736311520000000 ] - [ -0.281662230000000, 0.830003810000000, -2.253689550000000 ]- # 17 (O) - [ -1.521091240000000, 0.510024100000000, -0.459263230000000 ] - [ 0.545428450000000, -2.045894690000000, 0.736311520000000 ] - [ -0.281662230000000, 0.830003810000000, -2.253689550000000 ]- # 18 (O) - [ -1.746966380000000, -0.119733230000000, 0.600559530000000 ] - [ -0.087398840000000, -1.432147760000000, -0.107233070000000 ] - [ 0.426140310000000, -0.155753740000000, -2.194760810000000 ]- # 19 (O) - [ -2.019182690000000, -0.611709710000000, 0.170995620000000 ] - [ -0.598045720000000, -2.098868670000000, -0.662786420000000 ] - [ 0.250552730000000, -0.427271980000000, -2.255417910000000 ]- # 20 (O) - [ -2.573611480000000, 0.996594670000000, -0.026999560000000 ] - [ 0.983585010000000, -2.112790240000000, -0.000937180000000 ] - [ -0.126925620000000, 0.147185730000000, -1.325292280000000 ]- # 21 (O) - [ -2.573611480000000, -0.996594670000000, -0.026999560000000 ] - [ -0.983585010000000, -2.112790240000000, 0.000937180000000 ] - [ -0.126925620000000, -0.147185730000000, -1.325292280000000 ]- # 22 (O) - 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