# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7ef1ccfe-9b22-4958-b639-c7e320b7c1e1/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 Y3CuSnS7 / P6_3 (173) / materials id 17747](https://mdr.nims.go.jp/datasets/fa097c21-a0e0-46f4-ad24-d5bbb5dc1b85) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.659460720000000, -0.000000250000000, 0.000000000000000 ] # a - [ -4.829730140000000, 8.365338500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.060654240000000 ] # c points: - symbol: S # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.795682400000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.295682400000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.920169840000000, 0.436695250000000, 0.869006510000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.436695250000000, 0.516525410000000, 0.369006510000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.483474590000000, 0.920169840000000, 0.369006510000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.516525410000000, 0.079830160000000, 0.869006510000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.563304750000000, 0.483474590000000, 0.869006510000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.079830160000000, 0.563304750000000, 0.369006510000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.849805340000000, 0.112036660000000, 0.554863810000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.112036660000000, 0.262231300000000, 0.054863810000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.150194660000000, 0.887963340000000, 0.054863810000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.887963340000000, 0.737768700000000, 0.554863810000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.262231300000000, 0.150194660000000, 0.554863810000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.737768700000000, 0.849805340000000, 0.054863810000000 ] mass: 32.065000 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.023799840000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.523799840000000 ] mass: 63.546000 - symbol: Y # 17 coordinates: [ 0.853124440000000, 0.641067720000000, 0.120759150000000 ] mass: 88.905850 - symbol: Y # 18 coordinates: [ 0.212056740000000, 0.853124440000000, 0.620759150000000 ] mass: 88.905850 - symbol: Y # 19 coordinates: [ 0.787943260000000, 0.146875560000000, 0.120759150000000 ] mass: 88.905850 - symbol: Y # 20 coordinates: [ 0.146875560000000, 0.358932280000000, 0.620759150000000 ] mass: 88.905850 - symbol: Y # 21 coordinates: [ 0.641067720000000, 0.787943260000000, 0.620759150000000 ] mass: 88.905850 - symbol: Y # 22 coordinates: [ 0.358932280000000, 0.212056740000000, 0.120759150000000 ] mass: 88.905850 - symbol: Sn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.686429340000000 ] mass: 118.710000 - symbol: Sn # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.186429340000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.103525449704672, 0.059770442606203, 0.000000000000000 ] # a* - [ 0.000000003093881, 0.119540890657636, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.164998688326427 ] # c*unit_cell: lattice: - [ 9.659460720000000, -0.000000250000000, 0.000000000000000 ] # a - [ -4.829730140000000, 8.365338500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.060654240000000 ] # c points: - symbol: S # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.795682400000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.295682400000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.920169840000000, 0.436695250000000, 0.869006510000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.436695250000000, 0.516525410000000, 0.369006510000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.483474590000000, 0.920169840000000, 0.369006510000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.516525410000000, 0.079830160000000, 0.869006510000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.563304750000000, 0.483474590000000, 0.869006510000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.079830160000000, 0.563304750000000, 0.369006510000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.849805340000000, 0.112036660000000, 0.554863810000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.112036660000000, 0.262231300000000, 0.054863810000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.150194660000000, 0.887963340000000, 0.054863810000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.887963340000000, 0.737768700000000, 0.554863810000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.262231300000000, 0.150194660000000, 0.554863810000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.737768700000000, 0.849805340000000, 0.054863810000000 ] mass: 32.065000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.023799840000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.523799840000000 ] mass: 63.546000 reduced_to: 16 - symbol: Y # 17 coordinates: [ 0.853124440000000, 0.641067720000000, 0.120759150000000 ] mass: 88.905850 reduced_to: 17 - symbol: Y # 18 coordinates: [ 0.212056740000000, 0.853124440000000, 0.620759150000000 ] mass: 88.905850 reduced_to: 18 - symbol: Y # 19 coordinates: [ 0.787943260000000, 0.146875560000000, 0.120759150000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 20 coordinates: [ 0.146875560000000, 0.358932280000000, 0.620759150000000 ] mass: 88.905850 reduced_to: 20 - symbol: Y # 21 coordinates: [ 0.641067720000000, 0.787943260000000, 0.620759150000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 22 coordinates: [ 0.358932280000000, 0.212056740000000, 0.120759150000000 ] mass: 88.905850 reduced_to: 22 - symbol: Sn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.686429340000000 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.186429340000000 ] mass: 118.710000 reduced_to: 24supercell: lattice: - [ 9.659460720000000, -0.000000250000000, 0.000000000000000 ] # a - [ -4.829730140000000, 8.365338500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.121308480000000 ] # c points: - symbol: S # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.397841200000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.897841200000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.147841200000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.647841200000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 5 coordinates: [ 0.920169840000000, 0.436695250000000, 0.434503255000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.920169840000000, 0.436695250000000, 0.934503255000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.436695250000000, 0.516525410000000, 0.184503255000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.436695250000000, 0.516525410000000, 0.684503255000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.483474590000000, 0.920169840000000, 0.184503255000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.483474590000000, 0.920169840000000, 0.684503255000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.516525410000000, 0.079830160000000, 0.434503255000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.516525410000000, 0.079830160000000, 0.934503255000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 13 coordinates: [ 0.563304750000000, 0.483474590000000, 0.434503255000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.563304750000000, 0.483474590000000, 0.934503255000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.079830160000000, 0.563304750000000, 0.184503255000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.079830160000000, 0.563304750000000, 0.684503255000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 17 coordinates: [ 0.849805340000000, 0.112036660000000, 0.277431905000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.849805340000000, 0.112036660000000, 0.777431905000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.112036660000000, 0.262231300000000, 0.027431905000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.112036660000000, 0.262231300000000, 0.527431905000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.150194660000000, 0.887963340000000, 0.027431905000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.150194660000000, 0.887963340000000, 0.527431905000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.887963340000000, 0.737768700000000, 0.277431905000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.887963340000000, 0.737768700000000, 0.777431905000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.262231300000000, 0.150194660000000, 0.277431905000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.262231300000000, 0.150194660000000, 0.777431905000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.737768700000000, 0.849805340000000, 0.027431905000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.737768700000000, 0.849805340000000, 0.527431905000000 ] mass: 32.065000 reduced_to: 27 - symbol: Cu # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.011899920000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.511899920000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.261899920000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761899920000000 ] mass: 63.546000 reduced_to: 31 - symbol: Y # 33 coordinates: [ 0.853124440000000, 0.641067720000000, 0.060379575000000 ] mass: 88.905850 reduced_to: 33 - symbol: Y # 34 coordinates: [ 0.853124440000000, 0.641067720000000, 0.560379575000000 ] mass: 88.905850 reduced_to: 33 - symbol: Y # 35 coordinates: [ 0.212056740000000, 0.853124440000000, 0.310379575000000 ] mass: 88.905850 reduced_to: 35 - symbol: Y # 36 coordinates: [ 0.212056740000000, 0.853124440000000, 0.810379575000000 ] mass: 88.905850 reduced_to: 35 - symbol: Y # 37 coordinates: [ 0.787943260000000, 0.146875560000000, 0.060379575000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 38 coordinates: [ 0.787943260000000, 0.146875560000000, 0.560379575000000 ] mass: 88.905850 reduced_to: 37 - symbol: Y # 39 coordinates: [ 0.146875560000000, 0.358932280000000, 0.310379575000000 ] mass: 88.905850 reduced_to: 39 - symbol: Y # 40 coordinates: [ 0.146875560000000, 0.358932280000000, 0.810379575000000 ] mass: 88.905850 reduced_to: 39 - symbol: Y # 41 coordinates: [ 0.641067720000000, 0.787943260000000, 0.310379575000000 ] mass: 88.905850 reduced_to: 41 - symbol: Y # 42 coordinates: [ 0.641067720000000, 0.787943260000000, 0.810379575000000 ] mass: 88.905850 reduced_to: 41 - symbol: Y # 43 coordinates: [ 0.358932280000000, 0.212056740000000, 0.060379575000000 ] mass: 88.905850 reduced_to: 43 - symbol: Y # 44 coordinates: [ 0.358932280000000, 0.212056740000000, 0.560379575000000 ] mass: 88.905850 reduced_to: 43 - symbol: Sn # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.343214670000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.843214670000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.093214670000000 ] mass: 118.710000 reduced_to: 47 - symbol: Sn # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.593214670000000 ] mass: 118.710000 reduced_to: 47born_effective_charge:- # 1 (S) - [ -2.135034050000000, -0.066906330000000, 0.000000000000000 ] - [ 0.066906330000000, -2.135034060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.363558100000000 ]- # 2 (S) - [ -2.135034057509899, -0.066906334409777, 0.000000000000000 ] - [ 0.066906325590223, -2.135034052490101, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.363558100000000 ]- # 3 (S) - [ -2.427589590000000, 0.120097870000000, 0.229306470000000 ] - [ 0.145267550000000, -2.256836940000000, -0.076280440000000 ] - [ 0.517633090000000, 0.000818850000000, -1.908935590000000 ]- # 4 (S) - [ -2.184618504998898, -0.004988128650866, 0.048592436194581 ] - [ 0.020181551284415, -2.499808025001101, -0.236725448134821 ] - [ 0.259525689714279, -0.447873981026829, -1.908935590000000 ]- # 5 (S) - [ -2.414431700016869, -0.152864261482959, 0.180714033805419 ] - [ -0.127694581192311, -2.269994829983131, 0.160445008134821 ] - [ 0.258107400285721, 0.448692831026829, -1.908935590000000 ]- # 6 (S) - [ -2.414431700016869, -0.152864261482959, -0.180714033805419 ] - [ -0.127694581192311, -2.269994829983131, -0.160445008134821 ] - [ -0.258107400285721, -0.448692831026829, -1.908935590000000 ]- # 7 (S) - [ -2.184618504998898, -0.004988128650866, -0.048592436194581 ] - [ 0.020181551284415, -2.499808025001101, 0.236725448134821 ] - [ -0.259525689714279, 0.447873981026829, -1.908935590000000 ]- # 8 (S) - [ -2.427589590000000, 0.120097870000000, -0.229306470000000 ] - [ 0.145267550000000, -2.256836940000000, 0.076280440000000 ] - [ -0.517633090000000, -0.000818850000000, -1.908935590000000 ]- # 9 (S) - [ -1.916542720000000, -0.362055470000000, -0.334748140000000 ] - [ -0.530298660000000, -2.670433710000000, 0.069588120000000 ] - [ -0.213991600000000, 0.037821280000000, -2.255837880000000 ]- # 10 (S) - [ -2.868361635363535, -0.019234247120049, -0.107108990366174 ] - [ -0.187477436703861, -1.718614794636465, 0.324694452924243 ] - [ -0.074241610657056, 0.204232801912553, -2.255837880000000 ]- # 11 (S) - [ -1.916542720000000, -0.362055470000000, 0.334748140000000 ] - [ -0.530298660000000, -2.670433710000000, -0.069588120000000 ] - [ 0.213991600000000, -0.037821280000000, -2.255837880000000 ]- # 12 (S) - [ -2.868361635363535, -0.019234247120049, 0.107108990366174 ] - [ -0.187477436703861, -1.718614794636465, -0.324694452924243 ] - [ 0.074241610657056, -0.204232801912553, -2.255837880000000 ]- # 13 (S) - [ -2.095560289531069, 0.633654502526787, 0.227639149633826 ] - [ 0.465411311576001, -2.491416140468932, 0.255106332924243 ] - [ 0.139749989342944, 0.166411521912553, -2.255837880000000 ]- # 14 (S) - [ -2.095560289531069, 0.633654502526787, -0.227639149633826 ] - [ 0.465411311576001, -2.491416140468932, -0.255106332924243 ] - [ -0.139749989342944, -0.166411521912553, -2.255837880000000 ]- # 15 (Cu) - [ 0.236530680000000, -0.053066310000000, 0.000000000000000 ] - [ 0.053066310000000, 0.236530680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.237464690000000 ]- # 16 (Cu) - [ 0.236530679992149, -0.053066310063174, 0.000000000000000 ] - [ 0.053066309936826, 0.236530680007851, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.237464690000000 ]- # 17 (Y) - [ 3.495997450000000, -0.108546260000000, 0.238832030000000 ] - [ 0.035462840000000, 4.823144230000000, 0.414557240000000 ] - [ 0.103273970000000, -0.225928850000000, 3.696095660000000 ]- # 18 (Y) - [ 4.523003584078162, -0.628405107907316, -0.239601086447510 ] - [ -0.484396008190669, 3.796138095921838, 0.414113225253063 ] - [ 0.247297108477049, -0.023526543299197, 3.696095660000000 ]- # 19 (Y) - [ 4.523003584078162, -0.628405107907316, 0.239601086447510 ] - [ -0.484396008190669, 3.796138095921838, -0.414113225253063 ] - [ -0.247297108477049, 0.023526543299197, 3.696095660000000 ]- # 20 (Y) - [ 3.495997450000000, -0.108546260000000, -0.238832030000000 ] - [ 0.035462840000000, 4.823144230000000, -0.414557240000000 ] - [ -0.103273970000000, 0.225928850000000, 3.696095660000000 ]- # 21 (Y) - [ 4.459711485831623, 0.520937718679925, 0.478433116447510 ] - [ 0.664946817179352, 3.859430194168377, 0.000444014746937 ] - [ -0.144023138477049, -0.202402306700803, 3.696095660000000 ]- # 22 (Y) - [ 4.459711485831623, 0.520937718679925, -0.478433116447510 ] - [ 0.664946817179352, 3.859430194168377, -0.000444014746937 ] - [ 0.144023138477049, 0.202402306700803, 3.696095660000000 ]- # 23 (Sn) - [ 3.326895300000000, 0.121376050000000, 0.000000000000000 ] - [ -0.121376050000000, 3.326895300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.532126860000000 ]- # 24 (Sn) - [ 3.326895300017957, 0.121376050144495, 0.000000000000000 ] - [ -0.121376049855505, 3.326895299982042, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.532126860000000 ]dielectric_constant: - [ 8.562582600000001, -0.000059210000000, 0.000000000000000 ] - [ 0.000059210000000, 8.562582590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.569791340000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000002588136, 0.0000000000000000 ] forces: - [ -0.0561373700000000, -0.0005121500000000, -0.0089178000000000 ] - [ 0.0000271400000000, -0.0000022200000000, -0.0094363800000000 ] - [ 0.0002330500000000, -0.0001288800000000, -0.0094374500000000 ] - [ 0.0002332100000000, 0.0001349900000000, -0.0094374700000000 ] - [ 0.0042940800000000, 0.0023669700000000, 0.0023721100000000 ] - [ -0.0004228800000000, 0.0000301000000000, 0.0008923300000000 ] - [ -0.0002593800000000, -0.0009388800000000, -0.0004843200000000 ] - [ -0.0005273300000000, -0.0000192200000000, 0.0043829100000000 ] - [ -0.0014351100000000, -0.0006595600000000, 0.0012650500000000 ] - [ -0.0007307000000000, -0.0006571800000000, 0.0018447900000000 ] - [ 0.0001870500000000, 0.0008318900000000, 0.0016052100000000 ] - [ 0.0000780100000000, 0.0008560600000000, 0.0016224600000000 ] - [ 0.0055215900000000, -0.0034335900000000, 0.0007069000000000 ] - 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