# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3532f2f6-2ab2-481b-b3b3-69eaf997b57c/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 KSbO2 / C2/c (15) / materials id 10417](https://mdr.nims.go.jp/datasets/623dcff1-7634-4af3-b731-ea384369b7e3) ## 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/c" number: 15 Hall_symbol: "-C 2yc"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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.927408575000000, -4.172893690000000, 0.012203260000000 ] # a - [ 3.927408575000000, 4.172893690000000, 0.012203260000000 ] # b - [ -3.199501570000000, 0.000000000000000, 4.608397830000000 ] # c points: - symbol: O # 1 coordinates: [ 0.130301140000000, 0.234659460000000, 0.216816470000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.765340540000000, 0.869698860000000, 0.283183530000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.234659460000000, 0.130301140000000, 0.716816470000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.869698860000000, 0.765340540000000, 0.783183530000000 ] mass: 15.999400 - symbol: K # 5 coordinates: [ 0.636193360000000, 0.363806640000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.363806640000000, 0.636193360000000, 0.750000000000000 ] mass: 39.098300 - symbol: Sb # 7 coordinates: [ 0.902273760000000, 0.097726240000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.097726240000000, 0.902273760000000, 0.250000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.127036360797514, -0.119820929346513, 0.088198339382243 ] # a* - [ 0.127036360797514, 0.119820929346513, 0.088198339382243 ] # b* - [ -0.000672796836321, 0.000000000000000, 0.216528047767504 ] # c*unit_cell: lattice: - [ 7.854817150000000, 0.000000000000000, 0.024406520000000 ] # a - [ 0.000000000000000, 8.345787380000001, 0.000000000000000 ] # b - [ -3.199501570000000, 0.000000000000000, 4.608397830000000 ] # c points: - symbol: O # 1 coordinates: [ 0.182480300000000, 0.052179160000000, 0.216816470000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.817519700000000, 0.052179160000000, 0.283183530000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.182480300000000, 0.947820840000000, 0.716816470000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.817519700000000, 0.947820840000000, 0.783183530000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.682480300000000, 0.552179160000000, 0.216816470000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.317519700000000, 0.552179160000000, 0.283183530000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.682480300000000, 0.447820840000000, 0.716816470000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.317519700000000, 0.447820840000000, 0.783183530000000 ] mass: 15.999400 reduced_to: 4 - symbol: K # 9 coordinates: [ 0.500000000000000, 0.863806640000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.136193360000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.363806640000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.000000000000000, 0.636193360000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 10 - symbol: Sb # 13 coordinates: [ 0.500000000000000, 0.597726240000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.500000000000000, 0.402273760000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.000000000000000, 0.097726240000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 16 coordinates: [ 0.000000000000000, 0.902273760000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 14supercell: lattice: - [ 15.709634299999999, 0.000000000000000, 0.048813040000000 ] # a - [ 0.000000000000000, 16.691574760000002, 0.000000000000000 ] # b - [ -6.399003140000000, 0.000000000000000, 9.216795660000001 ] # c points: - symbol: O # 1 coordinates: [ 0.091240150000000, 0.026089580000000, 0.108408235000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.591240150000000, 0.026089580000000, 0.108408235000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.091240150000000, 0.526089580000000, 0.108408235000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.591240150000000, 0.526089580000000, 0.108408235000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.091240150000000, 0.026089580000000, 0.608408235000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.591240150000000, 0.026089580000000, 0.608408235000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.091240150000000, 0.526089580000000, 0.608408235000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.591240150000000, 0.526089580000000, 0.608408235000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.408759850000000, 0.026089580000000, 0.141591765000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.908759850000000, 0.026089580000000, 0.141591765000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.408759850000000, 0.526089580000000, 0.141591765000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.908759850000000, 0.526089580000000, 0.141591765000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.408759850000000, 0.026089580000000, 0.641591765000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.908759850000000, 0.026089580000000, 0.641591765000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.408759850000000, 0.526089580000000, 0.641591765000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.908759850000000, 0.526089580000000, 0.641591765000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.091240150000000, 0.473910420000000, 0.358408235000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.591240150000000, 0.473910420000000, 0.358408235000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.091240150000000, 0.973910420000000, 0.358408235000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.591240150000000, 0.973910420000000, 0.358408235000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.091240150000000, 0.473910420000000, 0.858408235000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.591240150000000, 0.473910420000000, 0.858408235000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.091240150000000, 0.973910420000000, 0.858408235000000 ] mass: 15.999400 reduced_to: 17 - 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symbol: O # 51 coordinates: [ 0.341240150000000, 0.723910420000000, 0.358408235000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 52 coordinates: [ 0.841240150000000, 0.723910420000000, 0.358408235000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 53 coordinates: [ 0.341240150000000, 0.223910420000000, 0.858408235000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 54 coordinates: [ 0.841240150000000, 0.223910420000000, 0.858408235000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 55 coordinates: [ 0.341240150000000, 0.723910420000000, 0.858408235000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 56 coordinates: [ 0.841240150000000, 0.723910420000000, 0.858408235000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 57 coordinates: [ 0.158759850000000, 0.223910420000000, 0.391591765000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.658759850000000, 0.223910420000000, 0.391591765000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.158759850000000, 0.723910420000000, 0.391591765000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.658759850000000, 0.723910420000000, 0.391591765000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.158759850000000, 0.223910420000000, 0.891591765000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 62 coordinates: [ 0.658759850000000, 0.223910420000000, 0.891591765000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 63 coordinates: [ 0.158759850000000, 0.723910420000000, 0.891591765000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 64 coordinates: [ 0.658759850000000, 0.723910420000000, 0.891591765000000 ] mass: 15.999400 reduced_to: 25 - symbol: K # 65 coordinates: [ 0.250000000000000, 0.431903320000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 66 coordinates: [ 0.750000000000000, 0.431903320000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 67 coordinates: [ 0.250000000000000, 0.931903320000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 68 coordinates: [ 0.750000000000000, 0.931903320000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 69 coordinates: [ 0.250000000000000, 0.431903320000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 70 coordinates: [ 0.750000000000000, 0.431903320000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 71 coordinates: [ 0.250000000000000, 0.931903320000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 72 coordinates: [ 0.750000000000000, 0.931903320000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 73 coordinates: [ 0.250000000000000, 0.068096680000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.750000000000000, 0.068096680000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 75 coordinates: [ 0.250000000000000, 0.568096680000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.750000000000000, 0.568096680000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.250000000000000, 0.068096680000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 78 coordinates: [ 0.750000000000000, 0.068096680000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 79 coordinates: [ 0.250000000000000, 0.568096680000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 80 coordinates: [ 0.750000000000000, 0.568096680000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 81 coordinates: [ 0.000000000000000, 0.181903320000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 82 coordinates: [ 0.500000000000000, 0.181903320000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 83 coordinates: [ 0.000000000000000, 0.681903320000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 84 coordinates: [ 0.500000000000000, 0.681903320000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 85 coordinates: [ 0.000000000000000, 0.181903320000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 86 coordinates: [ 0.500000000000000, 0.181903320000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 87 coordinates: [ 0.000000000000000, 0.681903320000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 88 coordinates: [ 0.500000000000000, 0.681903320000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 89 coordinates: [ 0.000000000000000, 0.318096680000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 90 coordinates: [ 0.500000000000000, 0.318096680000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 91 coordinates: [ 0.000000000000000, 0.818096680000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 92 coordinates: [ 0.500000000000000, 0.818096680000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 93 coordinates: [ 0.000000000000000, 0.318096680000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 94 coordinates: [ 0.500000000000000, 0.318096680000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 95 coordinates: [ 0.000000000000000, 0.818096680000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 96 coordinates: [ 0.500000000000000, 0.818096680000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: Sb # 97 coordinates: [ 0.250000000000000, 0.298863120000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 98 coordinates: [ 0.750000000000000, 0.298863120000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 99 coordinates: [ 0.250000000000000, 0.798863120000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 100 coordinates: [ 0.750000000000000, 0.798863120000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 101 coordinates: [ 0.250000000000000, 0.298863120000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 102 coordinates: [ 0.750000000000000, 0.298863120000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 103 coordinates: [ 0.250000000000000, 0.798863120000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 104 coordinates: [ 0.750000000000000, 0.798863120000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 105 coordinates: [ 0.250000000000000, 0.201136880000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 106 coordinates: [ 0.750000000000000, 0.201136880000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 107 coordinates: [ 0.250000000000000, 0.701136880000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 108 coordinates: [ 0.750000000000000, 0.701136880000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 109 coordinates: [ 0.250000000000000, 0.201136880000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 110 coordinates: [ 0.750000000000000, 0.201136880000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 111 coordinates: [ 0.250000000000000, 0.701136880000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 112 coordinates: [ 0.750000000000000, 0.701136880000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 113 coordinates: [ 0.000000000000000, 0.048863120000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 114 coordinates: [ 0.500000000000000, 0.048863120000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 115 coordinates: [ 0.000000000000000, 0.548863120000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 116 coordinates: [ 0.500000000000000, 0.548863120000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 117 coordinates: [ 0.000000000000000, 0.048863120000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 118 coordinates: [ 0.500000000000000, 0.048863120000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 119 coordinates: [ 0.000000000000000, 0.548863120000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 120 coordinates: [ 0.500000000000000, 0.548863120000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 121 coordinates: [ 0.000000000000000, 0.451136880000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 122 coordinates: [ 0.500000000000000, 0.451136880000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 123 coordinates: [ 0.000000000000000, 0.951136880000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 124 coordinates: [ 0.500000000000000, 0.951136880000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 125 coordinates: [ 0.000000000000000, 0.451136880000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 126 coordinates: [ 0.500000000000000, 0.451136880000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 127 coordinates: [ 0.000000000000000, 0.951136880000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 128 coordinates: [ 0.500000000000000, 0.951136880000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105born_effective_charge:- # 1 (O) - [ -1.819200250000000, -1.016678200000000, 0.562284630000000 ] - [ -0.439911570000000, -1.546070250000000, 0.232168700000000 ] - [ 0.573817000000000, 0.822791230000000, -2.577349940000000 ]- # 2 (O) - [ -1.819200250000000, 1.016678200000000, 0.562284630000000 ] - [ 0.439911570000000, -1.546070250000000, -0.232168700000000 ] - [ 0.573817000000000, -0.822791230000000, -2.577349940000000 ]- # 3 (O) - [ -1.819200250000000, 1.016678200000000, 0.562284630000000 ] - [ 0.439911570000000, -1.546070250000000, -0.232168700000000 ] - [ 0.573817000000000, -0.822791230000000, -2.577349940000000 ]- # 4 (O) - [ -1.819200250000000, -1.016678200000000, 0.562284630000000 ] - [ -0.439911570000000, -1.546070250000000, 0.232168700000000 ] - [ 0.573817000000000, 0.822791230000000, -2.577349940000000 ]- # 5 (K) - [ 1.273406750000000, 0.000000000000000, 0.123227520000000 ] - [ 0.000000000000000, 1.229492310000000, 0.000000000000000 ] - [ 0.148649710000000, -0.000000000000000, 1.292136200000000 ]- # 6 (K) - [ 1.273406750000000, 0.000000000000000, 0.123227520000000 ] - [ 0.000000000000000, 1.229492310000000, 0.000000000000000 ] - [ 0.148649710000000, -0.000000000000000, 1.292136200000000 ]- # 7 (Sb) - 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