# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9db70464-b411-4488-9dea-8c56918ced21/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 La3CuSnSe7 / P6_3 (173) / materials id 567753](https://mdr.nims.go.jp/datasets/ba9f8fc0-5d97-4c84-80c1-c2784048c0d4) ## 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: - [ 10.648767100000001, -0.000000030000000, 0.000000000000000 ] # a - [ -5.324383530000000, 9.222102830000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.202914640000000 ] # c points: - symbol: La # 1 coordinates: [ 0.220532450000000, 0.355213620000000, 0.965968530000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.865318820000000, 0.220532450000000, 0.465968530000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.779467550000000, 0.644786380000000, 0.465968530000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.644786380000000, 0.865318820000000, 0.965968530000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.355213620000000, 0.134681180000000, 0.465968530000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.134681180000000, 0.779467550000000, 0.965968530000000 ] mass: 138.905470 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.492925530000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.992925530000000 ] mass: 63.546000 - symbol: Sn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.385419650000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.885419650000000 ] mass: 118.710000 - symbol: Se # 11 coordinates: [ 0.097391670000000, 0.843245050000000, 0.482575650000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.902608330000000, 0.156754950000000, 0.982575650000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.083290100000000, 0.512426950000000, 0.216896260000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.254146620000000, 0.097391670000000, 0.982575650000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.287433530000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.429136850000000, 0.916709900000000, 0.216896260000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.570863150000000, 0.083290100000000, 0.716896260000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.843245050000000, 0.745853380000000, 0.982575650000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.916709900000000, 0.487573050000000, 0.716896260000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.487573050000000, 0.570863150000000, 0.216896260000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.512426950000000, 0.429136850000000, 0.716896260000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.745853380000000, 0.902608330000000, 0.482575650000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.787433530000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.156754950000000, 0.254146620000000, 0.482575650000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.093907585003575, 0.054217569262900, 0.000000000000000 ] # a* - [ 0.000000000305486, 0.108435138933115, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.161214535107644 ] # c*unit_cell: lattice: - [ 10.648767100000001, -0.000000030000000, 0.000000000000000 ] # a - [ -5.324383530000000, 9.222102830000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.202914640000000 ] # c points: - symbol: La # 1 coordinates: [ 0.220532450000000, 0.355213620000000, 0.965968530000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.865318820000000, 0.220532450000000, 0.465968530000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.779467550000000, 0.644786380000000, 0.465968530000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.644786380000000, 0.865318820000000, 0.965968530000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.355213620000000, 0.134681180000000, 0.465968530000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.134681180000000, 0.779467550000000, 0.965968530000000 ] mass: 138.905470 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.492925530000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.992925530000000 ] mass: 63.546000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.385419650000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.885419650000000 ] mass: 118.710000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.097391670000000, 0.843245050000000, 0.482575650000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.902608330000000, 0.156754950000000, 0.982575650000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.083290100000000, 0.512426950000000, 0.216896260000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.254146620000000, 0.097391670000000, 0.982575650000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.287433530000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.429136850000000, 0.916709900000000, 0.216896260000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.570863150000000, 0.083290100000000, 0.716896260000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.843245050000000, 0.745853380000000, 0.982575650000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.916709900000000, 0.487573050000000, 0.716896260000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.487573050000000, 0.570863150000000, 0.216896260000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.512426950000000, 0.429136850000000, 0.716896260000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.745853380000000, 0.902608330000000, 0.482575650000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.787433530000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.156754950000000, 0.254146620000000, 0.482575650000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 10.648767100000001, -0.000000030000000, 0.000000000000000 ] # a - [ -5.324383530000000, 9.222102830000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.405829280000001 ] # c points: - symbol: La # 1 coordinates: [ 0.220532450000000, 0.355213620000000, 0.482984265000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.220532450000000, 0.355213620000000, 0.982984265000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.865318820000000, 0.220532450000000, 0.232984265000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.865318820000000, 0.220532450000000, 0.732984265000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 5 coordinates: [ 0.779467550000000, 0.644786380000000, 0.232984265000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.779467550000000, 0.644786380000000, 0.732984265000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 7 coordinates: [ 0.644786380000000, 0.865318820000000, 0.482984265000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.644786380000000, 0.865318820000000, 0.982984265000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 9 coordinates: [ 0.355213620000000, 0.134681180000000, 0.232984265000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.355213620000000, 0.134681180000000, 0.732984265000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.134681180000000, 0.779467550000000, 0.482984265000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 12 coordinates: [ 0.134681180000000, 0.779467550000000, 0.982984265000000 ] mass: 138.905470 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.246462765000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.746462765000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.496462765000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.996462765000000 ] mass: 63.546000 reduced_to: 15 - symbol: Sn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.192709825000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.692709825000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.442709825000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.942709825000000 ] mass: 118.710000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.097391670000000, 0.843245050000000, 0.241287825000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.097391670000000, 0.843245050000000, 0.741287825000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.902608330000000, 0.156754950000000, 0.491287825000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.902608330000000, 0.156754950000000, 0.991287825000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.083290100000000, 0.512426950000000, 0.108448130000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.083290100000000, 0.512426950000000, 0.608448130000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.254146620000000, 0.097391670000000, 0.491287825000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.254146620000000, 0.097391670000000, 0.991287825000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.143716765000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.643716765000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.429136850000000, 0.916709900000000, 0.108448130000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.429136850000000, 0.916709900000000, 0.608448130000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.570863150000000, 0.083290100000000, 0.358448130000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.570863150000000, 0.083290100000000, 0.858448130000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.843245050000000, 0.745853380000000, 0.491287825000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.843245050000000, 0.745853380000000, 0.991287825000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 37 coordinates: [ 0.916709900000000, 0.487573050000000, 0.358448130000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.916709900000000, 0.487573050000000, 0.858448130000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.487573050000000, 0.570863150000000, 0.108448130000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.487573050000000, 0.570863150000000, 0.608448130000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 41 coordinates: [ 0.512426950000000, 0.429136850000000, 0.358448130000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.512426950000000, 0.429136850000000, 0.858448130000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.745853380000000, 0.902608330000000, 0.241287825000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.745853380000000, 0.902608330000000, 0.741287825000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.393716765000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.893716765000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.156754950000000, 0.254146620000000, 0.241287825000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.156754950000000, 0.254146620000000, 0.741287825000000 ] mass: 78.960000 reduced_to: 47born_effective_charge:- # 1 (La) - [ 3.710357150000000, 0.181294400000000, -0.442763580000000 ] - [ 0.015177470000000, 5.198607420000000, 0.578116500000000 ] - [ -0.219912600000000, -0.123209200000000, 3.734662520000000 ]- # 2 (La) - [ 4.741470037046533, -0.610490772716159, -0.722045364912443 ] - [ -0.776607703539603, 4.167494532953467, -0.094386258998462 ] - [ -0.003254002550931, -0.252054498021608, 3.734662520000000 ]- # 3 (La) - [ 3.710357150000000, 0.181294400000000, 0.442763580000000 ] - [ 0.015177470000000, 5.198607420000000, -0.578116500000000 ] - [ 0.219912600000000, 0.123209200000000, 3.734662520000000 ]- # 4 (La) - [ 4.911619667791871, 0.678371766330540, -0.279281784912443 ] - [ 0.512254839245202, 3.997344902208129, -0.672502758998462 ] - [ 0.216658597449069, -0.128845298021608, 3.734662520000000 ]- # 5 (La) - [ 4.911619667791871, 0.678371766330540, 0.279281784912443 ] - [ 0.512254839245202, 3.997344902208129, 0.672502758998462 ] - [ -0.216658597449069, 0.128845298021608, 3.734662520000000 ]- # 6 (La) - [ 4.741470037046533, -0.610490772716159, 0.722045364912443 ] - [ -0.776607703539603, 4.167494532953467, 0.094386258998462 ] - [ 0.003254002550931, 0.252054498021608, 3.734662520000000 ]- # 7 (Cu) - [ 0.292810660000000, 0.030951250000000, 0.000000000000000 ] - [ -0.030951250000000, 0.292810660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.309796560000000 ]- # 8 (Cu) - [ 0.292810660006467, 0.030951249919265, 0.000000000000000 ] - [ -0.030951250080735, 0.292810659993533, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.309796560000000 ]- # 9 (Sn) - [ 2.917005890000000, -0.146681760000000, 0.000000000000000 ] - [ 0.146681760000000, 2.917005890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.378891390000000 ]- # 10 (Sn) - [ 2.917005889969352, -0.146681759617388, 0.000000000000000 ] - [ 0.146681760382612, 2.917005890030648, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.378891390000000 ]- # 11 (Se) - [ -2.175386120000000, -0.792399850000000, -0.068377360000000 ] - [ -0.609981990000000, -2.600653320000000, 0.126912930000000 ] - [ -0.144622870000000, 0.032052520000000, -2.418698110000000 ]- # 12 (Se) - [ -2.175386120000000, -0.792399850000000, 0.068377360000000 ] - [ -0.609981990000000, -2.600653320000000, -0.126912930000000 ] - [ 0.144622870000000, -0.032052520000000, -2.418698110000000 ]- # 13 (Se) - [ -2.197771460000000, 0.008266120000000, 0.228878370000000 ] - [ -0.041495190000000, -2.691332660000000, 0.477018170000000 ] - [ 0.352334370000000, 0.501543920000000, -1.740355190000000 ]- # 14 (Se) - [ -1.887087370180507, 0.443532627560149, -0.144098501337143 ] - [ 0.625950491307051, -2.888952069819493, 0.004239934044203 ] - [ -0.100069731531960, -0.109220819199308, -2.418698110000000 ]- # 15 (Se) - [ -2.075548060000000, 0.065539940000000, 0.000000000000000 ] - [ -0.065539940000000, -2.075548060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.415515620000000 ]- # 16 (Se) - [ -2.553553750671540, 0.246906191129313, 0.298670667594511 ] - [ 0.197144881319115, -2.335550369328460, -0.436723567799334 ] - [ 0.258182591624203, -0.555902474911709, -1.740355190000000 ]- # 17 (Se) - [ -2.553553750671540, 0.246906191129313, -0.298670667594511 ] - [ 0.197144881319115, -2.335550369328460, 0.436723567799334 ] - [ -0.258182591624203, 0.555902474911709, -1.740355190000000 ]- # 18 (Se) - [ -3.101585669642039, 0.075240430356507, 0.075721141337143 ] - [ 0.257658291523044, -1.674453770357961, 0.122672995955797 ] - [ -0.044553138468040, 0.141273339199308, -2.418698110000000 ]- # 19 (Se) - [ -2.197771460000000, 0.008266120000000, -0.228878370000000 ] - [ -0.041495190000000, -2.691332660000000, -0.477018170000000 ] - [ -0.352334370000000, -0.501543920000000, -1.740355190000000 ]- # 20 (Se) - [ -2.582330969376867, -0.180530345819049, -0.527549037594511 ] - [ -0.230291656833083, -2.306773150623133, -0.040294602200666 ] - [ -0.610516961624203, 0.054358554911709, -1.740355190000000 ]- # 21 (Se) - [ -2.582330969376867, -0.180530345819049, 0.527549037594511 ] - [ -0.230291656833083, -2.306773150623133, 0.040294602200666 ] - [ 0.610516961624203, -0.054358554911709, -1.740355190000000 ]- # 22 (Se) - [ -1.887087370180507, 0.443532627560149, 0.144098501337143 ] - [ 0.625950491307051, -2.888952069819493, -0.004239934044203 ] - [ 0.100069731531960, 0.109220819199308, -2.418698110000000 ]- # 23 (Se) - [ -2.075548059986306, 0.065539939829042, 0.000000000000000 ] - [ -0.065539940170958, -2.075548060013694, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.415515620000000 ]- # 24 (Se) - [ -3.101585669642039, 0.075240430356507, -0.075721141337143 ] - [ 0.257658291523044, -1.674453770357961, -0.122672995955797 ] - [ 0.044553138468040, -0.141273339199308, -2.418698110000000 ]dielectric_constant: - [ 9.976915220000000, -0.000294090000000, 0.000000000000000 ] - [ 0.000294080000000, 9.976915220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.077384309999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000281723, 0.0000000000000000 ] forces: - [ -0.0638915100000000, -0.0029411300000000, 0.0020984600000000 ] - [ -0.0012118600000000, -0.0011566000000000, -0.0000330500000000 ] - [ 0.0020298700000000, -0.0013836000000000, 0.0044552800000000 ] - [ 0.0017260900000000, -0.0013351900000000, -0.0046947800000000 ] - [ 0.0030232200000000, 0.0030563500000000, -0.0010029100000000 ] - [ 0.0030241500000000, 0.0014616600000000, 0.0000448000000000 ] - [ 0.0034323600000000, 0.0044708800000000, -0.0011486400000000 ] - [ 0.0015551500000000, -0.0012439200000000, 0.0000899600000000 ] - [ -0.0019513600000000, -0.0008083100000000, -0.0038337800000000 ] - [ -0.0007422000000000, -0.0002189900000000, 0.0044387000000000 ] - [ 0.0015503200000000, -0.0033777400000000, 0.0008214500000000 ] - [ 0.0000733900000000, 0.0021029400000000, -0.0002966100000000 ] - [ -0.0001060700000000, 0.0000738700000000, 0.0001585200000000 ] - 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