# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/40b776c9-8b36-4338-b9de-c74df6629adf/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 Sr2CaI6 / P321 (150) / materials id 756238](https://mdr.nims.go.jp/datasets/d8f775c8-e60c-4cdd-9a56-40ff67e3cc87) ## 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: "P321" number: 150 Hall_symbol: "P 3 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.685924670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.842962340000000, 11.852358450000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.266132690000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.350769760000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.684558180000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.350769760000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.315441820000000, 0.315441820000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.684558180000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.649230240000000, 0.649230240000000, 0.000000000000000 ] mass: 87.620000 - symbol: Ca # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.498366150000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.501633850000000 ] mass: 40.078000 - symbol: I # 10 coordinates: [ 0.213382840000000, 0.091231300000000, 0.755607620000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.453815810000000, 0.228920420000000, 0.250498250000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.576389740000000, 0.121089620000000, 0.746003270000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.544699870000000, 0.423610260000000, 0.746003270000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.771079580000000, 0.224895390000000, 0.250498250000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.908768700000000, 0.122151550000000, 0.755607620000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.775104610000000, 0.546184190000000, 0.250498250000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.091231300000000, 0.213382840000000, 0.244392380000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.878910380000000, 0.455300130000000, 0.746003270000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.877848450000000, 0.786617160000000, 0.755607620000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.228920420000000, 0.453815810000000, 0.749501750000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.121089620000000, 0.576389740000000, 0.253996730000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.423610260000000, 0.544699870000000, 0.253996730000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.224895390000000, 0.771079580000000, 0.749501750000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.122151550000000, 0.908768700000000, 0.244392380000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.546184190000000, 0.775104610000000, 0.749501750000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.455300130000000, 0.878910380000000, 0.253996730000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.786617160000000, 0.877848450000000, 0.244392380000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.073067770290453, 0.042185696836172, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.084371393610695, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.137624791985460 ] # c*unit_cell: lattice: - [ 13.685924670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.842962340000000, 11.852358450000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.266132690000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.350769760000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.684558180000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.350769760000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.315441820000000, 0.315441820000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.684558180000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.649230240000000, 0.649230240000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.498366150000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.501633850000000 ] mass: 40.078000 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.213382840000000, 0.091231300000000, 0.755607620000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.453815810000000, 0.228920420000000, 0.250498250000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.576389740000000, 0.121089620000000, 0.746003270000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.544699870000000, 0.423610260000000, 0.746003270000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.771079580000000, 0.224895390000000, 0.250498250000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.908768700000000, 0.122151550000000, 0.755607620000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.775104610000000, 0.546184190000000, 0.250498250000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.091231300000000, 0.213382840000000, 0.244392380000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.878910380000000, 0.455300130000000, 0.746003270000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.877848450000000, 0.786617160000000, 0.755607620000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.228920420000000, 0.453815810000000, 0.749501750000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.121089620000000, 0.576389740000000, 0.253996730000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.423610260000000, 0.544699870000000, 0.253996730000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.224895390000000, 0.771079580000000, 0.749501750000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.122151550000000, 0.908768700000000, 0.244392380000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.546184190000000, 0.775104610000000, 0.749501750000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.455300130000000, 0.878910380000000, 0.253996730000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.786617160000000, 0.877848450000000, 0.244392380000000 ] mass: 126.904470 reduced_to: 27supercell: lattice: - [ 13.685924670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.842962340000000, 11.852358450000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.532265380000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.350769760000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.350769760000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.684558180000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.684558180000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.350769760000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.000000000000000, 0.350769760000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.315441820000000, 0.315441820000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.315441820000000, 0.315441820000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.684558180000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.684558180000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.649230240000000, 0.649230240000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.649230240000000, 0.649230240000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Ca # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249183075000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749183075000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250816925000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750816925000000 ] mass: 40.078000 reduced_to: 17 - symbol: I # 19 coordinates: [ 0.213382840000000, 0.091231300000000, 0.377803810000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.213382840000000, 0.091231300000000, 0.877803810000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 21 coordinates: [ 0.453815810000000, 0.228920420000000, 0.125249125000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.453815810000000, 0.228920420000000, 0.625249125000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 23 coordinates: [ 0.576389740000000, 0.121089620000000, 0.373001635000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.576389740000000, 0.121089620000000, 0.873001635000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 25 coordinates: [ 0.544699870000000, 0.423610260000000, 0.373001635000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.544699870000000, 0.423610260000000, 0.873001635000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.771079580000000, 0.224895390000000, 0.125249125000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.771079580000000, 0.224895390000000, 0.625249125000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 29 coordinates: [ 0.908768700000000, 0.122151550000000, 0.377803810000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.908768700000000, 0.122151550000000, 0.877803810000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.775104610000000, 0.546184190000000, 0.125249125000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.775104610000000, 0.546184190000000, 0.625249125000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 33 coordinates: [ 0.091231300000000, 0.213382840000000, 0.122196190000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.091231300000000, 0.213382840000000, 0.622196190000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.878910380000000, 0.455300130000000, 0.373001635000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.878910380000000, 0.455300130000000, 0.873001635000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 37 coordinates: [ 0.877848450000000, 0.786617160000000, 0.377803810000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.877848450000000, 0.786617160000000, 0.877803810000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.228920420000000, 0.453815810000000, 0.374750875000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.228920420000000, 0.453815810000000, 0.874750875000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 41 coordinates: [ 0.121089620000000, 0.576389740000000, 0.126998365000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.121089620000000, 0.576389740000000, 0.626998365000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.423610260000000, 0.544699870000000, 0.126998365000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.423610260000000, 0.544699870000000, 0.626998365000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 45 coordinates: [ 0.224895390000000, 0.771079580000000, 0.374750875000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.224895390000000, 0.771079580000000, 0.874750875000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.122151550000000, 0.908768700000000, 0.122196190000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.122151550000000, 0.908768700000000, 0.622196190000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 49 coordinates: [ 0.546184190000000, 0.775104610000000, 0.374750875000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.546184190000000, 0.775104610000000, 0.874750875000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.455300130000000, 0.878910380000000, 0.126998365000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.455300130000000, 0.878910380000000, 0.626998365000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 53 coordinates: [ 0.786617160000000, 0.877848450000000, 0.122196190000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.786617160000000, 0.877848450000000, 0.622196190000000 ] mass: 126.904470 reduced_to: 53born_effective_charge:- # 1 (Sr) - [ 2.603813310000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.528664830000000, 0.036099970000000 ] - [ 0.000000000000000, 0.176858330000000, 2.471752060000000 ]- # 2 (Sr) - [ 2.497090290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.572067100000000, 0.039017800000000 ] - [ 0.000000000000000, 0.184892900000000, 2.274972310000000 ]- # 3 (Sr) - [ 2.547451950000000, -0.032540246375689, -0.031263491126190 ] - [ -0.032540246360097, 2.585026190000000, -0.018049985013189 ] - [ -0.153163806502283, -0.088429164935387, 2.471752060000000 ]- # 4 (Sr) - [ 2.553322897500000, -0.032465911132582, 0.033790406032566 ] - [ -0.032465911022137, 2.515834492500000, -0.019508899985745 ] - [ 0.160121948224016, -0.092446450067549, 2.274972310000000 ]- # 5 (Sr) - [ 2.553322897500000, 0.032465911085138, -0.033790406032566 ] - [ 0.032465911069582, 2.515834492500000, -0.019508900014255 ] - [ -0.160121948224016, -0.092446449932451, 2.274972310000000 ]- # 6 (Sr) - [ 2.547451950000000, 0.032540246423242, 0.031263491126190 ] - [ 0.032540246312545, 2.585026190000000, -0.018049984986811 ] - [ 0.153163806502283, -0.088429165064613, 2.471752060000000 ]- # 7 (Ca) - [ 2.390992670000000, 0.006281180000000, 0.000000000000000 ] - [ -0.006281190000000, 2.390992670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.191494850000000 ]- # 8 (Ca) - [ 2.397364440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.397364440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.157029640000000 ]- # 9 (Ca) - [ 2.390992674336730, -0.006281187511436, 0.000000000000000 ] - [ 0.006281182488564, 2.390992665663271, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.191494850000000 ]- # 10 (I) - [ -1.315375270000000, -0.005594410000000, 0.000698840000000 ] - [ 0.006543360000000, -1.187070320000000, 0.607673520000000 ] - [ -0.022036580000000, 0.603953040000000, -1.156386080000000 ]- # 11 (I) - [ -1.284657410000000, -0.036387490000000, 0.000370540000000 ] - [ -0.000499520000000, -1.210421820000000, -0.629449910000000 ] - [ 0.019989470000000, -0.643240630000000, -1.151037560000000 ]- # 12 (I) - [ -1.216421000000000, 0.014053350000000, 0.524686180000000 ] - [ 0.037433560000000, -1.279988540000000, 0.359177330000000 ] - [ 0.543738000000000, 0.358341660000000, -1.155941760000000 ]- # 13 (I) - [ -1.286391141013607, 0.002963719745515, 0.048713602353583 ] - [ 0.026343929708000, -1.210018398986393, -0.633980225322516 ] - [ 0.038463980691832, -0.650061751590745, -1.155941760000000 ]- # 14 (I) - [ -1.244953261338393, 0.023422720924185, 0.544934342998870 ] - [ 0.059310690841621, -1.250125968661607, 0.315045852282769 ] - [ 0.547067990778509, 0.338931703609983, -1.151037560000000 ]- # 15 (I) - [ -1.218735650087599, 0.049251550571477, -0.526610126037464 ] - [ 0.061389320546584, -1.283709939912401, -0.303231547029413 ] - [ -0.512020384817306, -0.321060757890397, -1.156386080000000 ]- # 16 (I) - [ -1.213008173638898, -0.040867185969706, -0.545304882998870 ] - [ -0.004979215900562, -1.282071056361103, 0.314404057717231 ] - [ -0.567057460778509, 0.304308926390017, -1.151037560000000 ]- # 17 (I) - [ -1.219557464956915, 0.061863795671713, -0.525911286037464 ] - [ 0.049726025535112, -1.282888125043085, -0.304441973414305 ] - [ -0.534056964578626, -0.282892282109603, -1.156386080000000 ]- # 18 (I) - [ -1.241802168971598, -0.052087384814251, -0.573399782353583 ] - [ -0.028707174707318, -1.254607371028402, 0.274802895322516 ] - [ -0.582201980691832, 0.291720091590745, -1.155941760000000 ]- # 19 (I) - [ -1.219557464904720, -0.061863795671713, 0.525911286037464 ] - [ -0.049726025481679, -1.282888125095280, -0.304441972970587 ] - [ 0.534056964817306, -0.282892282109603, -1.156386080000000 ]- # 20 (I) - [ -1.213008173673378, 0.040867185969706, 0.545304882998870 ] - [ 0.004979215958831, -1.282071056326622, 0.314404058177312 ] - [ 0.567057460521760, 0.304308926390017, -1.151037560000000 ]- # 21 (I) - [ -1.286391141011106, -0.002963719745515, -0.048713602353583 ] - [ -0.026343929772437, -1.210018398988894, -0.633980225363617 ] - [ -0.038463980143366, -0.650061751590745, -1.155941760000000 ]- # 22 (I) - [ -1.241802169015545, 0.052087384814251, 0.573399782353583 ] - [ 0.028707174718122, -1.254607370984455, 0.274802895806302 ] - [ 0.582201980445703, 0.291720091590745, -1.155941760000000 ]- # 23 (I) - [ -1.284657410030701, 0.036387490000000, -0.000370540000000 ] - [ 0.000499519937366, -1.210421819969300, -0.629449910000313 ] - 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