# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ac02dbe6-76d1-490c-96e1-5d1a3d74b013/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 BaSbClO2 / Cmcm (63) / materials id 545500](https://mdr.nims.go.jp/datasets/8d6bae9c-e94b-4dfc-8f6a-4ddd2fad17d9) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"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, 3 ]primitive_cell: lattice: - 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symbol: Cl # 9 coordinates: [ 0.251494570000000, 0.748505430000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.748505430000000, 0.251494570000000, 0.250000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.170868666054467, -0.078678048223681, 0.000000000000000 ] # a* - [ 0.170868666054467, 0.078678048223681, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.180772417654851 ] # c*unit_cell: lattice: - [ 5.852448100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.710025509999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.531817370000000 ] # c points: - symbol: O # 1 coordinates: [ 0.218351140000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.281648860000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.218351140000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - 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symbol: Ba # 13 coordinates: [ 0.500000000000000, 0.129193620000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.000000000000000, 0.370806380000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.629193620000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.870806380000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 14 - symbol: Cl # 17 coordinates: [ 0.500000000000000, 0.248505430000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.251494570000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.748505430000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.751494570000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 18supercell: lattice: - [ 11.704896200000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 45 coordinates: [ 0.390824430000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 46 coordinates: [ 0.890824430000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 47 coordinates: [ 0.390824430000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 19 - symbol: O # 48 coordinates: [ 0.890824430000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 19 - symbol: Sb # 49 coordinates: [ 0.250000000000000, 0.429142520000000, 0.083333333333333 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 50 coordinates: [ 0.750000000000000, 0.429142520000000, 0.083333333333333 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 51 coordinates: [ 0.250000000000000, 0.429142520000000, 0.416666666666667 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 52 coordinates: [ 0.750000000000000, 0.429142520000000, 0.416666666666667 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 53 coordinates: [ 0.250000000000000, 0.429142520000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 54 coordinates: [ 0.750000000000000, 0.429142520000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 55 coordinates: [ 0.000000000000000, 0.070857480000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 56 coordinates: [ 0.500000000000000, 0.070857480000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 57 coordinates: [ 0.000000000000000, 0.070857480000000, 0.583333333333333 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 58 coordinates: [ 0.500000000000000, 0.070857480000000, 0.583333333333333 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 59 coordinates: [ 0.000000000000000, 0.070857480000000, 0.916666666666667 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 60 coordinates: [ 0.500000000000000, 0.070857480000000, 0.916666666666667 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 61 coordinates: [ 0.000000000000000, 0.929142520000000, 0.083333333333333 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 62 coordinates: [ 0.500000000000000, 0.929142520000000, 0.083333333333333 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 63 coordinates: [ 0.000000000000000, 0.929142520000000, 0.416666666666667 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 64 coordinates: [ 0.500000000000000, 0.929142520000000, 0.416666666666667 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 65 coordinates: [ 0.000000000000000, 0.929142520000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 66 coordinates: [ 0.500000000000000, 0.929142520000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 67 coordinates: [ 0.250000000000000, 0.570857480000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 68 coordinates: [ 0.750000000000000, 0.570857480000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 69 coordinates: [ 0.250000000000000, 0.570857480000000, 0.583333333333333 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 70 coordinates: [ 0.750000000000000, 0.570857480000000, 0.583333333333333 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 71 coordinates: [ 0.250000000000000, 0.570857480000000, 0.916666666666667 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 72 coordinates: [ 0.750000000000000, 0.570857480000000, 0.916666666666667 ] mass: 121.760000 reduced_to: 55 - symbol: Ba # 73 coordinates: [ 0.250000000000000, 0.129193620000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.750000000000000, 0.129193620000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.250000000000000, 0.129193620000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.750000000000000, 0.129193620000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.250000000000000, 0.129193620000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 78 coordinates: [ 0.750000000000000, 0.129193620000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 79 coordinates: [ 0.000000000000000, 0.370806380000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 80 coordinates: [ 0.500000000000000, 0.370806380000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 81 coordinates: [ 0.000000000000000, 0.370806380000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 82 coordinates: [ 0.500000000000000, 0.370806380000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 83 coordinates: [ 0.000000000000000, 0.370806380000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 84 coordinates: [ 0.500000000000000, 0.370806380000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 85 coordinates: [ 0.000000000000000, 0.629193620000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 86 coordinates: [ 0.500000000000000, 0.629193620000000, 0.083333333333333 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 87 coordinates: [ 0.000000000000000, 0.629193620000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 88 coordinates: [ 0.500000000000000, 0.629193620000000, 0.416666666666667 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 89 coordinates: [ 0.000000000000000, 0.629193620000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 90 coordinates: [ 0.500000000000000, 0.629193620000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 91 coordinates: [ 0.250000000000000, 0.870806380000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 92 coordinates: [ 0.750000000000000, 0.870806380000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 93 coordinates: [ 0.250000000000000, 0.870806380000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 94 coordinates: [ 0.750000000000000, 0.870806380000000, 0.583333333333333 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 95 coordinates: [ 0.250000000000000, 0.870806380000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 96 coordinates: [ 0.750000000000000, 0.870806380000000, 0.916666666666667 ] mass: 137.327000 reduced_to: 79 - symbol: Cl # 97 coordinates: [ 0.250000000000000, 0.248505430000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.750000000000000, 0.248505430000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.250000000000000, 0.248505430000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.750000000000000, 0.248505430000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.250000000000000, 0.248505430000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 102 coordinates: [ 0.750000000000000, 0.248505430000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 103 coordinates: [ 0.000000000000000, 0.251494570000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 104 coordinates: [ 0.500000000000000, 0.251494570000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 105 coordinates: [ 0.000000000000000, 0.251494570000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 106 coordinates: [ 0.500000000000000, 0.251494570000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 107 coordinates: [ 0.000000000000000, 0.251494570000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 108 coordinates: [ 0.500000000000000, 0.251494570000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 109 coordinates: [ 0.000000000000000, 0.748505430000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 110 coordinates: [ 0.500000000000000, 0.748505430000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 111 coordinates: [ 0.000000000000000, 0.748505430000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 112 coordinates: [ 0.500000000000000, 0.748505430000000, 0.583333333333333 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 113 coordinates: [ 0.000000000000000, 0.748505430000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 114 coordinates: [ 0.500000000000000, 0.748505430000000, 0.916666666666667 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 115 coordinates: [ 0.250000000000000, 0.751494570000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 116 coordinates: [ 0.750000000000000, 0.751494570000000, 0.083333333333333 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 117 coordinates: [ 0.250000000000000, 0.751494570000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 118 coordinates: [ 0.750000000000000, 0.751494570000000, 0.416666666666667 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 119 coordinates: [ 0.250000000000000, 0.751494570000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 120 coordinates: [ 0.750000000000000, 0.751494570000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 103born_effective_charge:- # 1 (O) - [ -2.093099040000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.823429760000000, -0.356087590000000 ] - [ -0.000000000000000, -1.035216480000000, -2.856458990000000 ]- # 2 (O) - [ -2.093099040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.823429760000000, 0.356087590000000 ] - [ 0.000000000000000, 1.035216480000000, -2.856458990000000 ]- # 3 (O) - [ -2.093099040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.823429760000000, 0.356087590000000 ] - [ 0.000000000000000, 1.035216480000000, -2.856458990000000 ]- # 4 (O) - [ -2.093099040000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.823429760000000, -0.356087590000000 ] - [ -0.000000000000000, -1.035216480000000, -2.856458990000000 ]- # 5 (Sb) - [ 2.554784120000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.283098140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.780568790000000 ]- # 6 (Sb) - [ 2.554784120000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.283098140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.780568790000000 ]- # 7 (Ba) - [ 3.069116060000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.740723470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.525739790000000 ]- # 8 (Ba) - [ 3.069116060000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.740723470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.525739790000000 ]- # 9 (Cl) - 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