# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49485c02-a28d-4c22-8743-9fe5bc00363b/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 Cs3BS3 / P2_1/c (14) / materials id 30222](https://mdr.nims.go.jp/datasets/208ee1a4-432f-4b67-b904-ac1a378433f1) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.538630100000001, 0.000000000000000, 0.030674530000000 ] # a - [ 0.000000000000000, 6.559765230000000, 0.000000000000000 ] # b - 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symbol: Cs # 66 coordinates: [ 0.624646940000000, 0.175014100000000, 0.008649260000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 67 coordinates: [ 0.124646940000000, 0.675014100000000, 0.008649260000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 68 coordinates: [ 0.624646940000000, 0.675014100000000, 0.008649260000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 69 coordinates: [ 0.375353060000000, 0.425014100000000, 0.491350740000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 70 coordinates: [ 0.875353060000000, 0.425014100000000, 0.491350740000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 71 coordinates: [ 0.375353060000000, 0.925014100000000, 0.491350740000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 72 coordinates: [ 0.875353060000000, 0.925014100000000, 0.491350740000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 73 coordinates: [ 0.375353060000000, 0.324985900000000, 0.991350740000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.875353060000000, 0.324985900000000, 0.991350740000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.375353060000000, 0.824985900000000, 0.991350740000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.875353060000000, 0.824985900000000, 0.991350740000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.124646940000000, 0.074985900000000, 0.508649260000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 78 coordinates: [ 0.624646940000000, 0.074985900000000, 0.508649260000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 79 coordinates: [ 0.124646940000000, 0.574985900000000, 0.508649260000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 80 coordinates: [ 0.624646940000000, 0.574985900000000, 0.508649260000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 81 coordinates: [ 0.232080345000000, 0.357272985000000, 0.642424570000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 82 coordinates: [ 0.732080345000000, 0.357272985000000, 0.642424570000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 83 coordinates: [ 0.232080345000000, 0.857272985000000, 0.642424570000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 84 coordinates: [ 0.732080345000000, 0.857272985000000, 0.642424570000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 85 coordinates: [ 0.267919655000000, 0.107272985000000, 0.857575430000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 86 coordinates: [ 0.767919655000000, 0.107272985000000, 0.857575430000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 87 coordinates: [ 0.267919655000000, 0.607272985000000, 0.857575430000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 88 coordinates: [ 0.767919655000000, 0.607272985000000, 0.857575430000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 89 coordinates: [ 0.267919655000000, 0.142727015000000, 0.357575430000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 90 coordinates: [ 0.767919655000000, 0.142727015000000, 0.357575430000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 91 coordinates: [ 0.267919655000000, 0.642727015000000, 0.357575430000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 92 coordinates: [ 0.767919655000000, 0.642727015000000, 0.357575430000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 93 coordinates: [ 0.232080345000000, 0.392727015000000, 0.142424570000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 94 coordinates: [ 0.732080345000000, 0.392727015000000, 0.142424570000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 95 coordinates: [ 0.232080345000000, 0.892727015000000, 0.142424570000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 96 coordinates: [ 0.732080345000000, 0.892727015000000, 0.142424570000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 97 coordinates: [ 0.048624880000000, 0.276034025000000, 0.698831900000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.548624880000000, 0.276034025000000, 0.698831900000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.048624880000000, 0.776034025000000, 0.698831900000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.548624880000000, 0.776034025000000, 0.698831900000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.451375120000000, 0.026034025000000, 0.801168100000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 102 coordinates: [ 0.951375120000000, 0.026034025000000, 0.801168100000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 103 coordinates: [ 0.451375120000000, 0.526034025000000, 0.801168100000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 104 coordinates: [ 0.951375120000000, 0.526034025000000, 0.801168100000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 105 coordinates: [ 0.451375120000000, 0.223965975000000, 0.301168100000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 106 coordinates: [ 0.951375120000000, 0.223965975000000, 0.301168100000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 107 coordinates: [ 0.451375120000000, 0.723965975000000, 0.301168100000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 108 coordinates: [ 0.951375120000000, 0.723965975000000, 0.301168100000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 109 coordinates: [ 0.048624880000000, 0.473965975000000, 0.198831900000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.548624880000000, 0.473965975000000, 0.198831900000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.048624880000000, 0.973965975000000, 0.198831900000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.548624880000000, 0.973965975000000, 0.198831900000000 ] mass: 132.905452 reduced_to: 109born_effective_charge:- # 1 (B) - [ 1.705997970000000, -0.747830850000000, -0.621151890000000 ] - [ -0.969584340000000, 1.053956690000000, -1.034338410000000 ] - [ -0.585499670000000, -1.084796860000000, 1.310828910000000 ]- # 2 (B) - [ 1.705997970000000, 0.747830850000000, -0.621151890000000 ] - [ 0.969584340000000, 1.053956690000000, 1.034338410000000 ] - [ -0.585499670000000, 1.084796860000000, 1.310828910000000 ]- # 3 (B) - [ 1.705997970000000, -0.747830850000000, -0.621151890000000 ] - [ -0.969584340000000, 1.053956690000000, -1.034338410000000 ] - [ -0.585499670000000, -1.084796860000000, 1.310828910000000 ]- # 4 (B) - [ 1.705997970000000, 0.747830850000000, -0.621151890000000 ] - [ 0.969584340000000, 1.053956690000000, 1.034338410000000 ] - [ -0.585499670000000, 1.084796860000000, 1.310828910000000 ]- # 5 (S) - [ -1.372569390000000, 0.067227410000000, -0.050126000000000 ] - [ 0.101052580000000, -1.899834840000000, 0.681846840000000 ] - [ -0.093982960000000, 0.672308320000000, -1.953205940000000 ]- # 6 (S) - [ -1.372569390000000, -0.067227410000000, -0.050126000000000 ] - [ -0.101052580000000, -1.899834840000000, -0.681846840000000 ] - [ -0.093982960000000, -0.672308320000000, -1.953205940000000 ]- # 7 (S) - [ -1.372569390000000, 0.067227410000000, -0.050126000000000 ] - [ 0.101052580000000, -1.899834840000000, 0.681846840000000 ] - [ -0.093982960000000, 0.672308320000000, -1.953205940000000 ]- # 8 (S) - [ -1.372569390000000, -0.067227410000000, -0.050126000000000 ] - [ -0.101052580000000, -1.899834840000000, -0.681846840000000 ] - [ -0.093982960000000, -0.672308320000000, -1.953205940000000 ]- # 9 (S) - [ -2.124967110000000, 0.697675790000000, -0.032499360000000 ] - [ 0.707482830000000, -1.790306400000000, 0.103200340000000 ] - [ -0.044889210000000, 0.140753350000000, -1.322915130000000 ]- # 10 (S) - [ -2.124967110000000, -0.697675790000000, -0.032499360000000 ] - [ -0.707482830000000, -1.790306400000000, -0.103200340000000 ] - [ -0.044889210000000, -0.140753350000000, -1.322915130000000 ]- # 11 (S) - [ -2.124967110000000, 0.697675790000000, -0.032499360000000 ] - [ 0.707482830000000, -1.790306400000000, 0.103200340000000 ] - [ -0.044889210000000, 0.140753350000000, -1.322915130000000 ]- # 12 (S) - [ -2.124967110000000, -0.697675790000000, -0.032499360000000 ] - [ -0.707482830000000, -1.790306400000000, -0.103200340000000 ] - [ -0.044889210000000, -0.140753350000000, -1.322915130000000 ]- # 13 (S) - [ -1.947334110000000, -0.013905010000000, 0.629475140000000 ] - [ -0.098216350000000, -1.332746900000000, -0.031238980000000 ] - [ 0.635357160000000, -0.133220610000000, -1.908147320000000 ]- # 14 (S) - [ -1.947334110000000, 0.013905010000000, 0.629475140000000 ] - [ 0.098216350000000, -1.332746900000000, 0.031238980000000 ] - [ 0.635357160000000, 0.133220610000000, -1.908147320000000 ]- # 15 (S) - [ -1.947334110000000, -0.013905010000000, 0.629475140000000 ] - [ -0.098216350000000, -1.332746900000000, -0.031238980000000 ] - [ 0.635357160000000, -0.133220610000000, -1.908147320000000 ]- # 16 (S) - [ -1.947334110000000, 0.013905010000000, 0.629475140000000 ] - [ 0.098216350000000, -1.332746900000000, 0.031238980000000 ] - [ 0.635357160000000, 0.133220610000000, -1.908147320000000 ]- # 17 (Cs) - [ 1.139175400000000, 0.049419590000000, -0.003026190000000 ] - [ 0.034500610000000, 1.585317090000000, 0.151898910000000 ] - [ -0.065231090000000, 0.068534760000000, 1.206800370000000 ]- # 18 (Cs) - [ 1.139175400000000, -0.049419590000000, -0.003026190000000 ] - [ -0.034500610000000, 1.585317090000000, -0.151898910000000 ] - [ -0.065231090000000, -0.068534760000000, 1.206800370000000 ]- # 19 (Cs) - [ 1.139175400000000, 0.049419590000000, -0.003026190000000 ] - [ 0.034500610000000, 1.585317090000000, 0.151898910000000 ] - [ -0.065231090000000, 0.068534760000000, 1.206800370000000 ]- # 20 (Cs) - [ 1.139175400000000, -0.049419590000000, -0.003026190000000 ] - [ -0.034500610000000, 1.585317090000000, -0.151898910000000 ] - [ -0.065231090000000, -0.068534760000000, 1.206800370000000 ]- # 21 (Cs) - [ 1.200014350000000, -0.096282590000000, -0.019544080000000 ] - [ -0.127669450000000, 1.197794130000000, -0.051378870000000 ] - [ -0.007517300000000, -0.000569850000000, 1.382752820000000 ]- # 22 (Cs) - [ 1.200014350000000, 0.096282590000000, -0.019544080000000 ] - [ 0.127669450000000, 1.197794130000000, 0.051378870000000 ] - [ -0.007517300000000, 0.000569850000000, 1.382752820000000 ]- # 23 (Cs) - [ 1.200014350000000, -0.096282590000000, -0.019544080000000 ] - [ -0.127669450000000, 1.197794130000000, -0.051378870000000 ] - [ -0.007517300000000, -0.000569850000000, 1.382752820000000 ]- # 24 (Cs) - [ 1.200014350000000, 0.096282590000000, -0.019544080000000 ] - [ 0.127669450000000, 1.197794130000000, 0.051378870000000 ] - [ -0.007517300000000, 0.000569850000000, 1.382752820000000 ]- # 25 (Cs) - [ 1.399682900000000, 0.195050070000000, 0.096872390000000 ] - [ 0.176177740000000, 1.185820210000000, 0.110637100000000 ] - [ 0.161763080000000, 0.082911380000000, 1.283886290000000 ]- # 26 (Cs) - [ 1.399682900000000, -0.195050070000000, 0.096872390000000 ] - [ -0.176177740000000, 1.185820210000000, -0.110637100000000 ] - [ 0.161763080000000, -0.082911380000000, 1.283886290000000 ]- # 27 (Cs) - [ 1.399682900000000, 0.195050070000000, 0.096872390000000 ] - [ 0.176177740000000, 1.185820210000000, 0.110637100000000 ] - [ 0.161763080000000, 0.082911380000000, 1.283886290000000 ]- # 28 (Cs) - [ 1.399682900000000, -0.195050070000000, 0.096872390000000 ] - [ -0.176177740000000, 1.185820210000000, -0.110637100000000 ] - [ 0.161763080000000, -0.082911380000000, 1.283886290000000 ]dielectric_constant: - [ 3.723568440000000, 0.000000000000000, -0.121030460000000 ] - [ 0.000000000000000, 3.655826930000000, 0.000000000000000 ] - [ -0.121028760000000, 0.000000000000000, 3.647825610000000 ]displacements:- atom: 1 displacement: [ 0.0099999576401166, 0.0000000000000000, 0.0000291066293930 ] forces: - [ -0.1900786300000000, 0.0420762200000000, 0.0332019900000000 ] - [ 0.0006170500000000, -0.0002710800000000, 0.0001753600000000 ] - [ -0.0003369300000000, -0.0003348300000000, 0.0015545300000000 ] - [ 0.0005588600000000, -0.0002207900000000, 0.0002809000000000 ] - [ -0.0000465300000000, -0.0003253600000000, -0.0008406800000000 ] - [ -0.0002735300000000, 0.0005674000000000, 0.0002017600000000 ] - [ -0.0000467000000000, -0.0002659300000000, -0.0004882800000000 ] - [ -0.0002712000000000, 0.0000258500000000, -0.0000775400000000 ] - [ 0.0001987400000000, -0.0003973700000000, -0.0002012300000000 ] - [ 0.0000194700000000, -0.0001011900000000, -0.0005257700000000 ] - [ -0.0004915800000000, 0.0002054100000000, -0.0000569900000000 ] - 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