# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/032b0fae-bbe4-4d3a-a5d6-dc35789357a7/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 K3SnSe3 / P2_1/c (14) / materials id 541875](https://mdr.nims.go.jp/datasets/b3f07fe3-78f0-431c-b591-5ba82f810ba1) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.051777430000000, 0.000000000000000, 0.013143240000000 ] # a - [ 0.000000000000000, 12.791848750000000, 0.000000000000000 ] # b - [ -3.858713570000000, 0.000000000000000, 8.035723859999999 ] # c points: - symbol: Sn # 1 coordinates: [ 0.658846870000000, 0.008346800000000, 0.629918570000000 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.341153130000000, 0.508346800000000, 0.870081430000000 ] mass: 118.710000 - symbol: Sn # 3 coordinates: [ 0.341153130000000, 0.991653200000000, 0.370081430000000 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.658846870000000, 0.491653200000000, 0.129918570000000 ] mass: 118.710000 - symbol: Se # 5 coordinates: [ 0.758798620000000, 0.192417220000000, 0.622269250000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.241201380000000, 0.692417220000000, 0.877730750000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.241201380000000, 0.807582780000000, 0.377730750000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.758798620000000, 0.307582780000000, 0.122269250000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.648224750000000, 0.971832310000000, 0.904149420000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.351775250000000, 0.471832310000000, 0.595850580000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.351775250000000, 0.028167690000000, 0.095850580000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.648224750000000, 0.528167690000000, 0.404149420000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.829471760000000, 0.870079780000000, 0.572938980000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.170528240000000, 0.370079780000000, 0.927061020000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.170528240000000, 0.129920220000000, 0.427061020000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.829471760000000, 0.629920220000000, 0.072938980000000 ] mass: 78.960000 - symbol: K # 17 coordinates: [ 0.776340990000000, 0.067403310000000, 0.290659140000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.223659010000000, 0.567403310000000, 0.209340860000000 ] mass: 39.098300 - symbol: K # 19 coordinates: [ 0.223659010000000, 0.932596690000000, 0.709340860000000 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.776340990000000, 0.432596690000000, 0.790659140000000 ] mass: 39.098300 - symbol: K # 21 coordinates: [ 0.003694380000000, 0.163369220000000, 0.013186610000000 ] mass: 39.098300 - symbol: K # 22 coordinates: [ 0.996305620000000, 0.663369220000000, 0.486813390000000 ] mass: 39.098300 - symbol: K # 23 coordinates: [ 0.996305620000000, 0.836630780000000, 0.986813390000000 ] mass: 39.098300 - symbol: K # 24 coordinates: [ 0.003694380000000, 0.336630780000000, 0.513186610000000 ] mass: 39.098300 - symbol: K # 25 coordinates: [ 0.444853620000000, 0.214523640000000, 0.805361420000000 ] mass: 39.098300 - symbol: K # 26 coordinates: [ 0.555146380000000, 0.714523640000000, 0.694638580000000 ] mass: 39.098300 - symbol: K # 27 coordinates: [ 0.555146380000000, 0.785476360000000, 0.194638580000000 ] mass: 39.098300 - symbol: K # 28 coordinates: [ 0.444853620000000, 0.285476360000000, 0.305361420000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.110398565079144, 0.000000000000000, 0.053012827294867 ] # a* - [ 0.000000000000000, 0.078174782984359, 0.000000000000000 ] # b* - [ -0.000180568031178, 0.000000000000000, 0.124357588326559 ] # c*unit_cell: lattice: - [ 9.051777430000000, 0.000000000000000, 0.013143240000000 ] # a - [ 0.000000000000000, 12.791848750000000, 0.000000000000000 ] # b - [ -3.858713570000000, 0.000000000000000, 8.035723859999999 ] # c points: - symbol: Sn # 1 coordinates: [ 0.658846870000000, 0.008346800000000, 0.629918570000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.341153130000000, 0.508346800000000, 0.870081430000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.341153130000000, 0.991653200000000, 0.370081430000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.658846870000000, 0.491653200000000, 0.129918570000000 ] mass: 118.710000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.758798620000000, 0.192417220000000, 0.622269250000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.241201380000000, 0.692417220000000, 0.877730750000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.241201380000000, 0.807582780000000, 0.377730750000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.758798620000000, 0.307582780000000, 0.122269250000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.648224750000000, 0.971832310000000, 0.904149420000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.351775250000000, 0.471832310000000, 0.595850580000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.351775250000000, 0.028167690000000, 0.095850580000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.648224750000000, 0.528167690000000, 0.404149420000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.829471760000000, 0.870079780000000, 0.572938980000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.170528240000000, 0.370079780000000, 0.927061020000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.170528240000000, 0.129920220000000, 0.427061020000000 ] mass: 78.960000 reduced_to: 15 - 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symbol: K # 25 coordinates: [ 0.444853620000000, 0.214523640000000, 0.805361420000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.555146380000000, 0.714523640000000, 0.694638580000000 ] mass: 39.098300 reduced_to: 26 - symbol: K # 27 coordinates: [ 0.555146380000000, 0.785476360000000, 0.194638580000000 ] mass: 39.098300 reduced_to: 27 - symbol: K # 28 coordinates: [ 0.444853620000000, 0.285476360000000, 0.305361420000000 ] mass: 39.098300 reduced_to: 28supercell: lattice: - [ 18.103554859999999, 0.000000000000000, 0.026286480000000 ] # a - [ 0.000000000000000, 12.791848750000000, 0.000000000000000 ] # b - [ -7.717427140000000, 0.000000000000000, 16.071447719999998 ] # c points: - symbol: Sn # 1 coordinates: [ 0.329423435000000, 0.008346800000000, 0.314959285000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.829423435000000, 0.008346800000000, 0.314959285000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 3 coordinates: [ 0.329423435000000, 0.008346800000000, 0.814959285000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 4 coordinates: [ 0.829423435000000, 0.008346800000000, 0.814959285000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 5 coordinates: [ 0.170576565000000, 0.508346800000000, 0.435040715000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.670576565000000, 0.508346800000000, 0.435040715000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 7 coordinates: [ 0.170576565000000, 0.508346800000000, 0.935040715000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 8 coordinates: [ 0.670576565000000, 0.508346800000000, 0.935040715000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 9 coordinates: [ 0.170576565000000, 0.991653200000000, 0.185040715000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.670576565000000, 0.991653200000000, 0.185040715000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 11 coordinates: [ 0.170576565000000, 0.991653200000000, 0.685040715000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 12 coordinates: [ 0.670576565000000, 0.991653200000000, 0.685040715000000 ] mass: 118.710000 reduced_to: 9 - 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symbol: K # 94 coordinates: [ 0.501847190000000, 0.336630780000000, 0.256593305000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 95 coordinates: [ 0.001847190000000, 0.336630780000000, 0.756593305000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 96 coordinates: [ 0.501847190000000, 0.336630780000000, 0.756593305000000 ] mass: 39.098300 reduced_to: 93 - symbol: K # 97 coordinates: [ 0.222426810000000, 0.214523640000000, 0.402680710000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 98 coordinates: [ 0.722426810000000, 0.214523640000000, 0.402680710000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 99 coordinates: [ 0.222426810000000, 0.214523640000000, 0.902680710000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 100 coordinates: [ 0.722426810000000, 0.214523640000000, 0.902680710000000 ] mass: 39.098300 reduced_to: 97 - symbol: K # 101 coordinates: [ 0.277573190000000, 0.714523640000000, 0.347319290000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 102 coordinates: [ 0.777573190000000, 0.714523640000000, 0.347319290000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 103 coordinates: [ 0.277573190000000, 0.714523640000000, 0.847319290000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 104 coordinates: [ 0.777573190000000, 0.714523640000000, 0.847319290000000 ] mass: 39.098300 reduced_to: 101 - symbol: K # 105 coordinates: [ 0.277573190000000, 0.785476360000000, 0.097319290000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 106 coordinates: [ 0.777573190000000, 0.785476360000000, 0.097319290000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 107 coordinates: [ 0.277573190000000, 0.785476360000000, 0.597319290000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 108 coordinates: [ 0.777573190000000, 0.785476360000000, 0.597319290000000 ] mass: 39.098300 reduced_to: 105 - symbol: K # 109 coordinates: [ 0.222426810000000, 0.285476360000000, 0.152680710000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 110 coordinates: [ 0.722426810000000, 0.285476360000000, 0.152680710000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 111 coordinates: [ 0.222426810000000, 0.285476360000000, 0.652680710000000 ] mass: 39.098300 reduced_to: 109 - symbol: K # 112 coordinates: [ 0.722426810000000, 0.285476360000000, 0.652680710000000 ] mass: 39.098300 reduced_to: 109born_effective_charge:- # 1 (Sn) - [ 1.880925560000000, 0.044628170000000, -0.458104540000000 ] - [ -0.059772560000000, 2.331390760000000, 0.038016640000000 ] - [ -0.187512870000000, -0.080095720000000, 2.046437680000000 ]- # 2 (Sn) - [ 1.880925560000000, -0.044628170000000, -0.458104540000000 ] - [ 0.059772560000000, 2.331390760000000, -0.038016640000000 ] - [ -0.187512870000000, 0.080095720000000, 2.046437680000000 ]- # 3 (Sn) - [ 1.880925560000000, 0.044628170000000, -0.458104540000000 ] - [ -0.059772560000000, 2.331390760000000, 0.038016640000000 ] - [ -0.187512870000000, -0.080095720000000, 2.046437680000000 ]- # 4 (Sn) - [ 1.880925560000000, -0.044628170000000, -0.458104540000000 ] - [ 0.059772560000000, 2.331390760000000, -0.038016640000000 ] - [ -0.187512870000000, 0.080095720000000, 2.046437680000000 ]- # 5 (Se) - [ -1.669091780000000, -0.882597710000000, 0.037604730000000 ] - [ -0.524614650000000, -2.574793520000000, -0.075858340000000 ] - [ -0.071447530000000, -0.267275520000000, -1.455978990000000 ]- # 6 (Se) - [ -1.669091780000000, 0.882597710000000, 0.037604730000000 ] - [ 0.524614650000000, -2.574793520000000, 0.075858340000000 ] - [ -0.071447530000000, 0.267275520000000, -1.455978990000000 ]- # 7 (Se) - [ -1.669091780000000, -0.882597710000000, 0.037604730000000 ] - [ -0.524614650000000, -2.574793520000000, -0.075858340000000 ] - [ -0.071447530000000, -0.267275520000000, -1.455978990000000 ]- # 8 (Se) - [ -1.669091780000000, 0.882597710000000, 0.037604730000000 ] - [ 0.524614650000000, -2.574793520000000, 0.075858340000000 ] - [ -0.071447530000000, 0.267275520000000, -1.455978990000000 ]- # 9 (Se) - [ -1.435433060000000, -0.141316960000000, 0.271353800000000 ] - [ -0.141509020000000, -1.456390440000000, 0.120744680000000 ] - [ 0.366463710000000, 0.228774420000000, -2.704550530000000 ]- # 10 (Se) - [ -1.435433060000000, 0.141316960000000, 0.271353800000000 ] - [ 0.141509020000000, -1.456390440000000, -0.120744680000000 ] - [ 0.366463710000000, -0.228774420000000, -2.704550530000000 ]- # 11 (Se) - [ -1.435433060000000, -0.141316960000000, 0.271353800000000 ] - [ -0.141509020000000, -1.456390440000000, 0.120744680000000 ] - [ 0.366463710000000, 0.228774420000000, -2.704550530000000 ]- # 12 (Se) - [ -1.435433060000000, 0.141316960000000, 0.271353800000000 ] - [ 0.141509020000000, -1.456390440000000, -0.120744680000000 ] - [ 0.366463710000000, -0.228774420000000, -2.704550530000000 ]- # 13 (Se) - [ -2.353092270000000, 0.904718810000000, 0.148068850000000 ] - [ 0.764474890000000, -1.931363730000000, -0.137650290000000 ] - [ -0.112273590000000, -0.021834570000000, -1.539953990000000 ]- # 14 (Se) - [ -2.353092270000000, -0.904718810000000, 0.148068850000000 ] - [ -0.764474890000000, -1.931363730000000, 0.137650290000000 ] - [ -0.112273590000000, 0.021834570000000, -1.539953990000000 ]- # 15 (Se) - [ -2.353092270000000, 0.904718810000000, 0.148068850000000 ] - [ 0.764474890000000, -1.931363730000000, -0.137650290000000 ] - [ -0.112273590000000, -0.021834570000000, -1.539953990000000 ]- # 16 (Se) - [ -2.353092270000000, -0.904718810000000, 0.148068850000000 ] - [ -0.764474890000000, -1.931363730000000, 0.137650290000000 ] - [ -0.112273590000000, 0.021834570000000, -1.539953990000000 ]- # 17 (K) - [ 1.317978380000000, 0.074671480000000, -0.061565380000000 ] - [ 0.106420980000000, 1.037403670000000, -0.192113600000000 ] - [ -0.130594850000000, 0.002488250000000, 1.308693070000000 ]- # 18 (K) - [ 1.317978380000000, -0.074671480000000, -0.061565380000000 ] - [ -0.106420980000000, 1.037403670000000, 0.192113600000000 ] - [ -0.130594850000000, -0.002488250000000, 1.308693070000000 ]- # 19 (K) - [ 1.317978380000000, 0.074671480000000, -0.061565380000000 ] - [ 0.106420980000000, 1.037403670000000, -0.192113600000000 ] - [ -0.130594850000000, 0.002488250000000, 1.308693070000000 ]- # 20 (K) - [ 1.317978380000000, -0.074671480000000, -0.061565380000000 ] - [ -0.106420980000000, 1.037403670000000, 0.192113600000000 ] - [ -0.130594850000000, -0.002488250000000, 1.308693070000000 ]- # 21 (K) - [ 1.345208390000000, 0.086840010000000, 0.228413230000000 ] - [ -0.077925330000000, 1.218426120000000, -0.002763150000000 ] - [ 0.291766670000000, -0.083276650000000, 1.196038750000000 ]- # 22 (K) - [ 1.345208390000000, -0.086840010000000, 0.228413230000000 ] - [ 0.077925330000000, 1.218426120000000, 0.002763150000000 ] - [ 0.291766670000000, 0.083276650000000, 1.196038750000000 ]- # 23 (K) - [ 1.345208390000000, 0.086840010000000, 0.228413230000000 ] - [ -0.077925330000000, 1.218426120000000, -0.002763150000000 ] - [ 0.291766670000000, -0.083276650000000, 1.196038750000000 ]- # 24 (K) - [ 1.345208390000000, -0.086840010000000, 0.228413230000000 ] - [ 0.077925330000000, 1.218426120000000, 0.002763150000000 ] - [ 0.291766670000000, 0.083276650000000, 1.196038750000000 ]- # 25 (K) - [ 0.913504800000000, -0.132641850000000, -0.165770690000000 ] - [ -0.093542420000000, 1.375327120000000, 0.246657990000000 ] - [ -0.156401530000000, 0.106224120000000, 1.149314020000000 ]- # 26 (K) - [ 0.913504800000000, 0.132641850000000, -0.165770690000000 ] - [ 0.093542420000000, 1.375327120000000, -0.246657990000000 ] - [ -0.156401530000000, -0.106224120000000, 1.149314020000000 ]- # 27 (K) - [ 0.913504800000000, -0.132641850000000, -0.165770690000000 ] - [ -0.093542420000000, 1.375327120000000, 0.246657990000000 ] - [ -0.156401530000000, 0.106224120000000, 1.149314020000000 ]- # 28 (K) - [ 0.913504800000000, 0.132641850000000, -0.165770690000000 ] - [ 0.093542420000000, 1.375327120000000, -0.246657990000000 ] - [ -0.156401530000000, -0.106224120000000, 1.149314020000000 ]dielectric_constant: - [ 4.718122140000000, 0.000000000000000, 0.003153930000000 ] - [ 0.000000000000000, 4.623919620000000, 0.000000000000000 ] - [ 0.003154840000000, 0.000000000000000, 4.638192330000000 ]displacements:- atom: 1 displacement: [ 0.0099999894584018, 0.0000000000000000, 0.0000145200500637 ] forces: - [ -0.1106308900000000, -0.0005756000000000, 0.0109883400000000 ] - 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