# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4bc313f2-5ec5-4ab0-ab8b-989cdd139f33/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 LiSbO3 / C2/m (12) / materials id 756951](https://mdr.nims.go.jp/datasets/b57312d4-cfe6-451b-95b9-02ff4d106979) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.552054615000000, -4.720623430000000, 0.029473640000000 ] # a - [ 2.552054615000000, 4.720623430000000, 0.029473640000000 ] # b - [ -1.316614950000000, 0.000000000000000, 4.915190370000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.652894080000000, 0.347105920000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.347105920000000, 0.652894080000000, 0.000000000000000 ] mass: 6.941000 - symbol: Sb # 3 coordinates: [ 0.839624480000000, 0.160375520000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.160375520000000, 0.839624480000000, 0.500000000000000 ] mass: 121.760000 - symbol: O # 5 coordinates: [ 0.201639640000000, 0.201639640000000, 0.717785340000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.798360360000000, 0.798360360000000, 0.282214660000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.949800190000000, 0.549184990000000, 0.738207200000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.450815010000000, 0.050199810000000, 0.261792800000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.050199810000000, 0.450815010000000, 0.261792800000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.549184990000000, 0.949800190000000, 0.738207200000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.195316344036135, -0.105918213433940, 0.052318709791360 ] # a* - [ 0.195316344036135, 0.105918213433940, 0.052318709791360 ] # b* - [ -0.002342405146858, 0.000000000000000, 0.202823467520077 ] # c*unit_cell: lattice: - [ 5.104109230000000, 0.000000000000000, 0.058947280000000 ] # a - [ 0.000000000000000, 9.441246860000000, 0.000000000000000 ] # b - [ -1.316614950000000, 0.000000000000000, 4.915190370000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.847105920000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.152894080000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.347105920000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.652894080000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Sb # 5 coordinates: [ 0.000000000000000, 0.160375520000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.000000000000000, 0.839624480000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.500000000000000, 0.660375520000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 8 coordinates: [ 0.500000000000000, 0.339624480000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.201639640000000, 0.000000000000000, 0.717785340000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.798360360000000, 0.000000000000000, 0.282214660000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.749492590000000, 0.799692400000000, 0.738207200000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.250507410000000, 0.799692400000000, 0.261792800000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.250507410000000, 0.200307600000000, 0.261792800000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.749492590000000, 0.200307600000000, 0.738207200000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.701639640000000, 0.500000000000000, 0.717785340000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.298360360000000, 0.500000000000000, 0.282214660000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.249492590000000, 0.299692400000000, 0.738207200000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 18 coordinates: [ 0.750507410000000, 0.299692400000000, 0.261792800000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 19 coordinates: [ 0.750507410000000, 0.700307600000000, 0.261792800000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.249492590000000, 0.700307600000000, 0.738207200000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 10.208218459999999, 0.000000000000000, 0.117894560000000 ] # a - [ 0.000000000000000, 9.441246860000000, 0.000000000000000 ] # b - [ -2.633229900000000, 0.000000000000000, 9.830380740000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.847105920000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.847105920000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.847105920000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.847105920000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.152894080000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.152894080000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.152894080000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.152894080000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.347105920000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.347105920000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.347105920000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.347105920000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.652894080000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.652894080000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.652894080000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.652894080000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Sb # 17 coordinates: [ 0.000000000000000, 0.160375520000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 18 coordinates: [ 0.500000000000000, 0.160375520000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 19 coordinates: [ 0.000000000000000, 0.160375520000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 20 coordinates: [ 0.500000000000000, 0.160375520000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 21 coordinates: [ 0.000000000000000, 0.839624480000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 22 coordinates: [ 0.500000000000000, 0.839624480000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 23 coordinates: [ 0.000000000000000, 0.839624480000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 24 coordinates: [ 0.500000000000000, 0.839624480000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 25 coordinates: [ 0.250000000000000, 0.660375520000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 26 coordinates: [ 0.750000000000000, 0.660375520000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 27 coordinates: [ 0.250000000000000, 0.660375520000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 28 coordinates: [ 0.750000000000000, 0.660375520000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 29 coordinates: [ 0.250000000000000, 0.339624480000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 30 coordinates: [ 0.750000000000000, 0.339624480000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 31 coordinates: [ 0.250000000000000, 0.339624480000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 21 - symbol: Sb # 32 coordinates: [ 0.750000000000000, 0.339624480000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 21 - symbol: O # 33 coordinates: [ 0.100819820000000, 0.000000000000000, 0.358892670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.600819820000000, 0.000000000000000, 0.358892670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.100819820000000, 0.000000000000000, 0.858892670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.600819820000000, 0.000000000000000, 0.858892670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.399180180000000, 0.000000000000000, 0.141107330000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.899180180000000, 0.000000000000000, 0.141107330000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.399180180000000, 0.000000000000000, 0.641107330000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.899180180000000, 0.000000000000000, 0.641107330000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.374746295000000, 0.799692400000000, 0.369103600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.874746295000000, 0.799692400000000, 0.369103600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.374746295000000, 0.799692400000000, 0.869103600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.874746295000000, 0.799692400000000, 0.869103600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.125253705000000, 0.799692400000000, 0.130896400000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.625253705000000, 0.799692400000000, 0.130896400000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.125253705000000, 0.799692400000000, 0.630896400000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.625253705000000, 0.799692400000000, 0.630896400000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.125253705000000, 0.200307600000000, 0.130896400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.625253705000000, 0.200307600000000, 0.130896400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.125253705000000, 0.200307600000000, 0.630896400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.625253705000000, 0.200307600000000, 0.630896400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.374746295000000, 0.200307600000000, 0.369103600000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.874746295000000, 0.200307600000000, 0.369103600000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.374746295000000, 0.200307600000000, 0.869103600000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.874746295000000, 0.200307600000000, 0.869103600000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.350819820000000, 0.500000000000000, 0.358892670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.850819820000000, 0.500000000000000, 0.358892670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 59 coordinates: [ 0.350819820000000, 0.500000000000000, 0.858892670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 60 coordinates: [ 0.850819820000000, 0.500000000000000, 0.858892670000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 61 coordinates: [ 0.149180180000000, 0.500000000000000, 0.141107330000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.649180180000000, 0.500000000000000, 0.141107330000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 63 coordinates: [ 0.149180180000000, 0.500000000000000, 0.641107330000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.649180180000000, 0.500000000000000, 0.641107330000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 65 coordinates: [ 0.124746295000000, 0.299692400000000, 0.369103600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.624746295000000, 0.299692400000000, 0.369103600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 67 coordinates: [ 0.124746295000000, 0.299692400000000, 0.869103600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 68 coordinates: [ 0.624746295000000, 0.299692400000000, 0.869103600000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 69 coordinates: [ 0.375253705000000, 0.299692400000000, 0.130896400000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.875253705000000, 0.299692400000000, 0.130896400000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 71 coordinates: [ 0.375253705000000, 0.299692400000000, 0.630896400000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 72 coordinates: [ 0.875253705000000, 0.299692400000000, 0.630896400000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 73 coordinates: [ 0.375253705000000, 0.700307600000000, 0.130896400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.875253705000000, 0.700307600000000, 0.130896400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.375253705000000, 0.700307600000000, 0.630896400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.875253705000000, 0.700307600000000, 0.630896400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.124746295000000, 0.700307600000000, 0.369103600000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.624746295000000, 0.700307600000000, 0.369103600000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.124746295000000, 0.700307600000000, 0.869103600000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.624746295000000, 0.700307600000000, 0.869103600000000 ] mass: 15.999400 reduced_to: 53born_effective_charge:- # 1 (Li) - [ 1.169606070000000, 0.000000000000000, 0.000408290000000 ] - [ 0.000000000000000, 0.982721250000000, 0.000000000000000 ] - [ 0.028805180000000, 0.000000000000000, 1.496961930000000 ]- # 2 (Li) - [ 1.169606070000000, 0.000000000000000, 0.000408290000000 ] - [ 0.000000000000000, 0.982721250000000, 0.000000000000000 ] - [ 0.028805180000000, 0.000000000000000, 1.496961930000000 ]- # 3 (Sb) - [ 4.739795760000000, -0.000000000000000, 0.078744740000000 ] - [ -0.000000000000000, 4.922423640000000, 0.000000000000000 ] - [ 0.032697540000000, -0.000000000000000, 2.869548580000000 ]- # 4 (Sb) - [ 4.739795760000000, -0.000000000000000, 0.078744740000000 ] - [ -0.000000000000000, 4.922423640000000, 0.000000000000000 ] - [ 0.032697540000000, -0.000000000000000, 2.869548580000000 ]- # 5 (O) - [ -1.369434230000000, 0.000000000000000, -0.293011080000000 ] - [ 0.000000000000000, -2.640178720000000, -0.000000000000000 ] - [ -0.337017300000000, -0.000000000000000, -1.350622230000000 ]- # 6 (O) - [ -1.369434230000000, 0.000000000000000, -0.293011080000000 ] - [ 0.000000000000000, -2.640178720000000, -0.000000000000000 ] - [ -0.337017300000000, -0.000000000000000, -1.350622230000000 ]- # 7 (O) - [ -2.269983800000000, -0.479950680000000, 0.106929030000000 ] - [ -0.400495460000000, -1.632483080000000, -0.052895940000000 ] - [ 0.137757290000000, -0.104015200000000, -1.507944140000000 ]- # 8 (O) - [ -2.269983800000000, 0.479950680000000, 0.106929030000000 ] - [ 0.400495460000000, -1.632483080000000, 0.052895940000000 ] - [ 0.137757290000000, 0.104015200000000, -1.507944140000000 ]- # 9 (O) - [ -2.269983800000000, -0.479950680000000, 0.106929030000000 ] - [ -0.400495460000000, -1.632483080000000, -0.052895940000000 ] - [ 0.137757290000000, -0.104015200000000, -1.507944140000000 ]- # 10 (O) - [ -2.269983800000000, 0.479950680000000, 0.106929030000000 ] - [ 0.400495460000000, -1.632483080000000, 0.052895940000000 ] - [ 0.137757290000000, 0.104015200000000, -1.507944140000000 ]dielectric_constant: - [ 3.674642650000000, 0.000000000000000, 0.016366900000000 ] - [ 0.000000000000000, 3.760748800000000, 0.000000000000000 ] - [ 0.016367580000000, 0.000000000000000, 3.084080710000000 ]displacements:- atom: 1 displacement: [ 0.0099993331714535, 0.0000000000000000, 0.0001154821469741 ] forces: - [ -0.0194202300000000, 0.0001338900000000, -0.0024432800000000 ] - [ 0.0012146600000000, -0.0000341500000000, 0.0001235700000000 ] - [ -0.0010041800000000, -0.0000326100000000, -0.0005882100000000 ] - [ 0.0006870400000000, -0.0000322800000000, 0.0004667500000000 ] - [ -0.0024309100000000, 0.0000166400000000, -0.0003985600000000 ] - [ 0.0007197100000000, 0.0000352500000000, 0.0001323800000000 ] - [ -0.0007248200000000, 0.0000323200000000, -0.0001696800000000 ] - [ 0.0005310300000000, 0.0000327800000000, 0.0003886700000000 ] - [ 0.0001556100000000, -0.0000575100000000, -0.0000583300000000 ] - [ 0.0001551700000000, -0.0000091400000000, -0.0000574200000000 ] - [ 0.0001015300000000, -0.0000820300000000, 0.0001173600000000 ] - [ 0.0001015500000000, 0.0000176600000000, 0.0001169300000000 ] - 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